Errors in Geometries

Errors in Geometries (Angstroms and Degrees)

Empirical	Chemical Name	Variable	Expt.	PM7	PM6
H2	Hydrogen	H-H	0.74	0.02	0.02	a
LiH	Lithium hydride	Li-H	1.59	-0.65	-0.33	a
LiHe	Helium lithium cation	He-Li	2.15	0.00	0.00	b
Li2	Lithium, dimer	Li-Li	2.67	-0.83	-1.36	a
BeH	Beryllium hydride, cation	Be-H	1.31	0.01	0.02	a
BeH	Beryllium hydride	Be-H	1.34	-0.04	-0.02	a
LiBeH	LiBeH	Li-Be	2.43	-0.26	-0.61	c
BH	BH	B-H	1.24	-0.04	-0.03	d
BH2	BH2	B-H	1.18	-0.04	0.00	e
		H-B-H	131.00	48.02	-2.10
B2	Boron dimer	B-B	1.59	-0.34	0.17	d
B2H4	B2H4 (C2v)	B-B	1.46	-0.06	0.04	f
		B-H(b)	1.34	0.03	-0.10
		B-H(t)	1.18	0.00	0.00
		H(t)-B-B	173.20	6.58	-24.43
B2H6	Diborane	B-B	1.74	-0.06	-0.02	g
		B-H(b)	1.31	0.07	0.04
		B-H(t)	1.18	0.01	0.00
		H(t)-B-H(t)	121.50	-24.42	0.14
B4H10	B4H10	B-B	1.85	0.00	-0.04	g
		B-B	1.72	0.00	-0.02
		B-H	1.43	0.03	0.04
B5H9	B5H9	B-H	1.18	0.02	0.00	h
		B-B	1.69	0.06	0.00
		B-B-B	131.03	1.27	0.64
		B-H	1.35	0.05	0.02
		H-B-B	48.18	1.61	1.13
		B-H	1.19	0.03	0.00
B5H11	B5H11	B1-B2	1.85	-0.01	-0.07	i
		B1-B3	1.72	0.05	0.02
		B2-B1-B3	57.41	1.43	2.43
		B3-B1-B4	61.97	-0.91	0.45
B6H10	B6H10	B1-B2	1.76	0.04	-0.01	j
		B2-B3	1.75	0.07	-0.02
		B-B-B	61.06	0.50	1.04
		B-B	1.81	0.02	0.01
		B-B-B	58.66	0.24	0.32
B10H14	B10H14	B3-B1	1.79	0.07	-0.02	k
		B2-B1	1.78	0.00	-0.04
		B5-B2	1.74	0.03	0.01
		B6-B2	1.72	0.04	-0.01
		B8-B7	1.97	-0.07	-0.19
CH2	Methylene, singlet	C-H	1.11	-0.04	-0.04	a
		H-C-H	102.40	9.13	8.96
CH2	Methylene, triplet	C-H	1.03	-0.01	-0.01	a
		H-C-H	136.00	39.51	41.19
CH4	Methane	C-H	1.09	-0.01	-0.01	l
LiCH3	Methyl lithium	Li-C	2.00	-0.03	0.00	c
C2	Carbon, dimer	C-C	1.24	-0.07	-0.09	a
C2H2	Acetylene	C-C	1.20	0.01	0.00	l
		C-H	1.06	-0.03	-0.03
C2H4	Ethylene	C-C	1.33	0.00	0.00	l
		C-H	1.08	0.00	0.00
		H-C-C	123.51	0.11	-0.02
C2H6	Ethane	C-C	1.54	-0.01	-0.02	l
		C-H	1.09	0.01	0.01
		H-C-C	110.90	0.49	0.59
LiC2H	Lithium acetylide	Li-C	1.89	0.01	0.07	c
LiC2H5	Ethyl lithium	Li-C	2.02	-0.05	-0.02	c
BeC2H6	Dimethylberyllium	Be-C	1.75	-0.15	-0.04	m
B4C2H6	C2B4H6	C-C	1.54	-0.04	0.03	n
		C-B3	1.63	0.11	0.03
		C-B4	1.60	0.09	0.08
		B3-B4	1.72	0.00	0.02
		B4-B6	1.75	0.04	-0.05
C3H4	Allene	C-C	1.31	-0.01	-0.01	o
		C-H	1.09	0.00	0.00
		H-C-C	120.90	2.70	2.42
C3H4	Cyclopropene	C2-C3	1.51	-0.01	0.00	p
		C1-C2	1.30	0.02	0.02
		C1-H	1.07	-0.03	-0.03
		H-C1-C2	149.90	3.67	3.51
C3H4	Propyne	C2-C1	1.21	0.00	0.00	q
		C1-H	1.06	-0.03	-0.03
		C2-C3	1.46	-0.03	-0.03
		C3-H	1.10	0.00	0.00
		H-C-C	111.00	0.92	0.58
C3H6	Cyclopropane	C-C	1.51	0.00	0.01	r
		C-H	1.09	0.00	0.00
C3H6	Propene	C=C	1.34	0.00	-0.01	s
		C-C	1.50	-0.01	-0.01
		C-C-C	124.30	-0.73	-0.05
		C3-H	1.08	0.01	0.01
		H-C3-C2	111.20	1.71	1.67
		C2-H	1.09	0.00	0.00
		H-C2-C1	119.00	2.72	2.38
		H-C1	1.08	0.00	0.00
		H-C1-C2	123.19	0.24	0.00
C3H8	Propane	C-C	1.53	0.00	0.00	s
		C-C-C	112.40	-1.19	-0.19
		C2-H	1.11	-0.01	-0.01
		H-C2-C1	109.45	0.45	0.18
		C1-H	1.10	0.00	0.00
		H-C1-C2	111.80	-0.51	-0.47
LiC3H7	Isopropyl lithium	Li-C	2.04	-0.06	-0.03	c
BC3H9	Trimethyborane	B-C	1.58	0.01	0.00	t
C4H2	Diacetylene	C1-C2	1.21	0.01	0.00	u
		C2-C3	1.38	-0.01	-0.01
		C-H	1.05	-0.02	-0.01
C4H4	CH2=C=C=CH2	C-H	1.08	0.00	0.00	v
		C1-C2	1.32	-0.01	-0.01
		C2-C3	1.28	-0.01	-0.01
C4H4	Vinylacetylene	C3-C4	1.34	0.00	-0.01	w
		C2-C3	1.43	-0.02	-0.01
		C2-C3-C4	123.10	-0.41	-0.04
		C1-C2	1.21	0.00	0.00
C4H6	Bicyclobutane	C1-C2	1.50	0.02	0.02	x
		C1-C3	1.50	-0.01	0.01
		C2-C3-C1-C4	121.70	-1.26	-1.24
		C1-H	1.07	-0.01	-0.01
		C2-H	1.09	-0.01	0.00
C4H6	2-Butyne	C2-C3	1.21	0.00	-0.01	w
		C1-C2	1.47	-0.04	-0.03
		C-H	1.11	-0.01	-0.01
		H-C-C	110.70	1.04	0.49
C4H6	1,3-Butadiene	C1C2	1.34	-0.01	-0.01	y
		C2C3	1.47	-0.01	0.00
		CCC	122.90	-0.17	0.05
C4H8	1-Butene	C2-C3	1.35	-0.01	-0.01	z
		C1-C2	1.51	-0.01	-0.01
		C-C-C	123.80	-1.04	-0.48
C4H8	Cyclobutane	C-C	1.55	0.00	0.00	aa
		C1-C2-C4-C3	153.00	26.51	25.60
		C-H	1.10	-0.01	-0.01
C4H8	Isobutene	C1-C2	1.33	0.01	0.01	bb
		C2-C3	1.51	-0.01	-0.01
		C1-C2-C3	122.40	0.06	0.11
C4H8	trans-2-Butene	C=C	1.35	-0.01	-0.01	z
		C-C	1.51	-0.02	-0.02
		C-C=C	123.80	-0.66	-0.27
C4H10	n-Butane	C1-C2	1.53	0.00	-0.01	q
		C2-C3	1.53	0.00	0.00
		C-C-C	112.80	-1.83	-0.86
C4H10	Isobutane	C-C	1.52	0.01	0.01	cc
LiC4H9	t-butyl lithium	Li-C	2.04	-0.07	-0.03	c
LiC4H9	n-Butyl lithium	Li-C	2.07	-0.09	-0.06	m
C5H6	Cyclopentadiene	C1-C2	1.34	0.01	0.01	bb
		C2-C3	1.47	0.00	0.01
		C1-C5	1.51	0.00	0.01
C5H8	Spiropentane	C2-C3	1.52	-0.03	-0.03	dd
C5H12	Neopentane	C-C	1.54	0.00	0.00	ee
		C-H	1.09	0.00	0.00
		H-C-C	111.10	0.21	0.32
LiC5H5	Lithium cyclopentadienide	Li-C	2.11	0.26	0.33	ee
C6H6	Benzene	C-C	1.40	-0.01	0.00	ff
		C-H	1.08	0.00	0.00
C6H6	Fulvene	C3-C4	1.48	0.00	0.01	gg
		C2-C3	1.35	0.00	0.00
		C1-C2	1.47	0.01	0.02
		C1-C6	1.35	-0.02	-0.02
C6H10	Cyclohexene	C1-C2	1.33	0.00	0.00	hh
		C2-C3	1.50	-0.01	0.00
		C3-C4	1.51	0.02	0.02
		C4-C5	1.55	-0.02	-0.02
		C5-C4-C2-C1	21.80	7.03	5.19
C6H12	Cyclohexane	C-C	1.54	0.00	0.00	ii
		C-C-C	111.40	-0.75	-0.02
		C-C-C-C	54.90	2.08	0.06
Li4C8H20	Li(I)4(Et)4 (ETHYLI)	Li-Li	2.42	-0.08	-0.29	jj
		Li-C	2.19	0.12	0.07
		C-Li-Li	58.20	1.38	3.59
C10H8	Naphthalene	C1-C2	1.36	0.01	0.01	kk
		C2-C3	1.42	0.00	0.01
		C1-C9	1.42	0.00	0.01
		C9-C10	1.42	-0.01	0.00
C12H10	Biphenyl, for torsion (Torsion a	C-C-C-C	45.00	14.12	12.99	ee
C13H12	o-Methyl bipheny (Torsion angle)	C-C-C-C	58.00	15.81	15.81	ee
C14H14	o,o'-Dimethyl biphenyl, for tors	C-C-C-C	72.00	21.47	7.77	ee
NH3	Ammonia	N-H	1.01	-0.02	-0.01	a
		H-N-H	106.67	3.41	0.93
LiNH2	LiNH2	Li-N	1.75	0.04	-0.03	c
BNH4	BH2-NH2	B-N	1.40	-0.04	-0.01	g
		B-H	1.18	0.00	0.01
		H-B-N	120.70	6.70	-1.16
		N-H	1.00	0.00	-0.01
		H-N-B	117.90	6.64	5.10
BNH6	BH3-NH3	B-N	1.67	-0.07	-0.09	g
		B-H	1.21	-0.02	-0.01
		H-B-N	104.53	12.46	4.35
		N-H	1.01	0.00	0.00
		H-N-B	109.85	0.98	0.05
CN	Cyanide	C-N	1.18	-0.04	-0.04	a
CNH	Hydrogen cyanide	C-N	1.15	0.00	0.00	ll
		C-H	1.06	-0.02	-0.01
CNH5	Methylamine	C-N	1.47	0.00	0.01	mm
		N-H	1.01	0.00	0.01
		H-N-C	112.00	-0.63	-1.85
		H-N-H	105.90	2.53	0.63
LiCN	Lithium isocyanide	Li-N	1.77	-0.03	-0.04	c
C2NH3	Acetonitrile	C-C	1.46	-0.02	-0.02	nn
		C-H	1.10	0.00	0.00
		H-C-C	109.50	2.42	2.07
		C-N	1.16	0.00	0.00
C2NH3	Methyl isocyanide	C-N	1.42	-0.01	0.02	nn
		C-H	1.10	0.01	0.01
		H-C-N	109.10	1.82	1.67
		C-N	1.17	0.01	0.00
C2NH5	Ethyleneimine (Azirane)	C-C	1.48	0.03	0.03	oo
		C-N	1.48	0.00	0.02
C2NH7	Dimethylamine	C-N	1.46	0.02	0.03	pp
		N-H	1.02	0.00	0.01
		H-N-C	108.90	1.12	-0.03
		C-N-C	112.20	-0.88	-0.56
C3NH	CH.C.CN	N-C3	1.16	0.00	0.00	nn
		C3-C2	1.38	0.00	0.00
		C2-C1	1.21	0.01	0.00
		C-H	1.06	-0.02	-0.02
C3NH3	Acrylonitrile	C1-C2	1.34	0.00	-0.01	nn
		C2-C3	1.43	0.00	0.01
		C-C-C	122.60	-0.39	-0.08
		C-N	1.16	-0.01	-0.01
C3NH9	Trimethylamine	C-N	1.45	0.03	0.04	qq
		C-N-C	110.90	-0.34	-0.54
C4NH5	Pyrrole	C-N	1.37	0.02	0.03	y
		C-N-C	107.70	1.07	1.12
		C3-C2	1.38	0.01	0.01
		C-C-C	109.80	-1.66	-1.98
		C4-C3	1.42	-0.02	-0.02
C5NH5	Pyridine	N-C1	1.34	0.01	0.02	rr
		C1-C2	1.39	0.01	0.01
		N-C-C	123.80	-1.13	-1.01
		C2-C3	1.39	0.00	0.01
		C1-C2-C3	118.50	-0.07	0.02
N2	Nitrogen	N-N	1.09	0.02	0.02	ss
B2N2H12	BH3-NH3, dimer	H-H	1.88	0.20	-0.32	m
C2N2	Cyanogen	C-N	1.15	0.00	0.00	l
		C-C	1.39	0.00	0.01
C2N2H6	Dimethyldiazene	N-N	1.25	-0.01	-0.01	l
		C-N	1.47	-0.01	0.01
		C-N-N	111.90	3.58	3.83
LiC12N2H23	Li(I)(Cp)N2 (SIJNII)	Li-N	2.13	0.13	0.04	jj
		N-Li-N	85.25	-2.85	0.01
		Li-C	2.28	0.16	0.24
LiC14N2H25	Li(I)N2C5 (FAGCAR)	Li-C	2.52	0.06	0.26	jj
		Li-C	2.40	0.05	0.13
		C-Li-C	74.96	0.80	-3.66
		Li-N	2.15	0.11	0.00
N3	Azide	N-N	1.18	0.00	0.00	a
B3N3H6	Borazole	B-N	1.44	0.00	0.00	tt
		N-B-N	121.10	-2.32	-0.82
		B-N-B	118.90	2.32	0.81
		B-H	1.26	-0.06	-0.06
		N-H	1.00	0.00	0.00
C3N3H3	s-Triazine	CN	1.34	0.02	0.03	uu
		NCN	126.80	-3.65	-2.80
LiC15N3H28	Li(I)N3C (DANKUY)	Li-C	2.14	-0.08	-0.02	jj
		Li-N	2.13	0.25	0.15
		N-Li-C	113.92	26.67	17.82
LiC12N4H32	Li(I)N4(+) (PIKWAH)	Li-N	2.13	0.13	0.08	jj
		N-Li-N	87.76	-2.83	-2.16
Be3C12N6H36	Be(II)3N6 (DMABET10)	Be-Be	2.30	0.14	0.15	jj
		Be-N	1.57	-0.01	-0.01
		Be-N	50.53	-3.79	-3.40
H2O	Water	O-H	0.96	0.00	-0.01	l
		H-O-H	104.50	0.12	3.14
LiO	Lithium oxide (LiO)	Li-O	1.69	-0.13	-0.13	vv
LiHO	Lithium hydroxide	Li-O	1.58	-0.03	0.05	a
		O-H	0.97	-0.09	-0.12
		O-H	180.00	0.00	0.00
Li2O	Lithium oxide (Li2O)	Li-O	1.59	-0.17	-0.08	ww
BeO	Beryllium oxide	Be-O	1.33	-0.03	-0.02	a
BO	BO	B-O	1.20	-0.03	-0.02	d
CO	Carbon monoxide	C-O	1.13	0.01	0.01	ss
CH2O	Formaldehyde	C-O	1.21	0.00	0.00	xx
		C-H	1.12	-0.02	-0.02
		H-C-O	121.75	-0.56	0.27
CH4O	Methanol	C-O	1.43	-0.01	0.01	yy
		C-H	1.09	0.00	0.00
		H-C-O	108.50	1.88	1.77
		O-H	0.94	0.03	0.03
		C-O-H	107.00	3.25	2.87
LiCH3O	Lithium methoxide	Li-O	1.60	-0.06	0.03	c
BCH3O	BH3CO	C-B	1.53	-0.04	-0.03	g
		B-H	1.22	-0.02	-0.02
		C-B-H	103.80	14.72	4.14
		C-O	1.14	0.00	0.01
C2H2O	Ketene	C-O	1.16	0.00	0.00	zz
		C-C	1.31	-0.01	-0.01
		C-H	1.08	-0.01	0.00
		H-C-C	118.70	5.55	5.41
C2H4O	Acetaldehyde	C1-C2	1.50	0.00	0.00	aaa
		C2-O	1.21	0.00	0.00
		O-C2-C1	123.90	-1.66	-1.32
		C2-H	1.11	-0.02	-0.01
		C1-C2-H	117.50	-0.57	-1.86
C2H6O	Dimethyl ether	C-O	1.41	0.01	0.03	bbb
		C-O-C	111.30	1.57	2.15
C3H4O	Acrolein	C3-C2	1.33	0.00	0.00	ccc
		C2-C1	1.48	0.00	0.01
		C-C-C	121.00	0.19	0.61
		C-O	1.21	0.00	0.01
		O-C-C	124.00	-1.69	-0.51
C3H6O	Acetone	C=O	1.22	-0.02	-0.01	ddd
		C-C	1.51	-0.01	0.00
		C-C=O	121.40	0.04	0.38
C4H4O	Furan	C2-O1	1.36	0.02	0.04	eee
		C2-O1-C5	106.60	-0.02	-0.71
		C3-C2	1.36	0.01	0.01
		C3-C2-O1	110.70	-0.25	-0.33
C5O	C-C-C-C-C-O	C1-O	1.16	0.00	0.00	fff
		C1-C2	1.28	0.00	0.00
		C2-C3	1.26	0.01	0.01
		C3-C4	1.29	-0.01	-0.01
		C4-C5	1.27	0.01	0.00
NO	Nitrogen oxide	N-O	1.15	-0.02	-0.02	a
LiNO	Lithium oxynitride	Li-O	1.63	0.91	0.88	a
		O-N	1.30	-0.11	-0.10
		Li-O-N	100.00	-59.43	-59.66
CNHO	Hydrogen isocyanate	N-H	0.99	0.00	0.01	a
		C-N	1.21	0.01	0.02
		C-N-H	128.10	9.75	6.86
		C-O	1.17	0.00	0.00
		O-C-N	180.00	-13.08	-13.45
CNH3O	Formamide	C-N	1.38	0.01	0.02	ggg
		N-H	1.00	-0.01	0.00
		C-H	1.10	-0.01	0.00
		C-O	1.19	0.02	0.02
		O-C-N	123.80	-4.16	-3.93
N2O	Nitrous oxide	N-N	1.13	0.00	0.00	a
		N-O	1.18	0.00	0.00
C13N2H12O	CEB (Torsion angle)	C-C-C-C	54.51	-8.05	-1.71	ee
C14N2H14O	1D88_B3P (Torsion angle)	C-C-C-C	39.08	5.64	2.27	ee
C22N4H26O	2ME_B3P (Torsion angle)	C-C-C-C	48.36	0.55	-2.27	ee
O2	Oxygen, triplet state	O-O	1.22	-0.08	-0.11	ss
H2O2	Hydrogen peroxide	O-O	1.48	-0.05	-0.05	hhh
		O-H	0.95	0.04	0.05
		H-O-O	94.80	2.93	3.18
		H-O-O-H	119.80	54.49	53.34
LiH3O2	LiOH.H2O	Li-O(H)	1.65	-0.08	0.00	m
		Li-O(H2)	2.00	0.51	0.38
LiH4O2	Li(+)(H2O)2	Li-O	1.94	0.19	0.17	m
BO2	BO2.	B-O	1.26	0.00	0.00	d
B2O2	O-B-B-O	B-O	1.20	-0.01	-0.01	a
		B-B	1.70	-0.17	-0.10
CO2	Carbon dioxide	C-O	1.16	0.01	0.01	l
CH2O2	Formic acid	C=O	1.20	0.00	0.00	iii
		C-O	1.34	0.01	0.03
		O-C-O	124.90	-3.33	-4.18
		O-H	0.97	0.02	0.02
		H-O-C	106.30	8.67	7.65
		C-H	1.10	-0.01	-0.01
		H-C-O	124.10	5.68	6.93
C2H2O2	trans Glyoxal	C-O	1.21	0.00	0.00	ccc
		C-C	1.52	0.00	0.03
		C-C-O	121.20	-1.96	-1.40
C2H4O2	Methyl formate	C=O	1.20	0.00	0.01	jjj
		C-O	1.33	0.02	0.04
		O-C=O	125.90	-2.59	-3.13
		O-CH3	1.44	-0.01	0.01
		C-O-C	114.80	1.92	2.86
C3O2	Carbon suboxide	C-O	1.16	0.00	0.00	kkk
		C-C	1.29	-0.01	-0.01
C6H4O2	p-Benzoquinone	C1-C2	1.48	0.01	0.02	lll
		C2-C3	1.32	0.01	0.01
		C-C-C	121.10	0.30	0.75
		C-O	1.22	-0.01	-0.01
NO2	Nitrogen dioxide	N-O	1.20	-0.02	-0.03	a
		O-N-O	136.03	3.69	6.65
NHO2	Nitrous acid (cis)	N-O	1.46	-0.12	-0.12	a
		N=O	1.20	-0.02	-0.02
		O-N-O	114.00	4.09	4.78
		O-H	0.98	0.02	0.04
		H-O-N	103.00	12.34	13.16
NHO2	Nitrous acid (trans)	N-O	1.46	-0.08	-0.07	a
		N=O	1.20	-0.03	-0.03
		O-N-O	118.00	-5.62	-4.89
		O-H	0.98	0.02	0.03
		H-O-N	105.00	0.85	1.33
C7NH7O2	Salicylaldoxime	N(14)-H(17)	1.83	-0.13	0.21	mmm
		O(10)-N(14)	2.63	-0.14	0.20
N2H2O2	NH2-NO2	N-N	1.43	-0.06	-0.05	nnn
		N-O	1.21	0.01	0.01
		N-H	1.00	0.00	0.01
		O-N-O	130.10	-1.91	-1.13
BeC22N2H16O2	Be(II)N2O2 (XEFSEG)	Be-O	1.56	0.03	0.03	jj
		Be-N	1.75	-0.03	0.00
		N-Be-O	105.18	5.64	1.32
O3	Ozone	O-O	1.20	-0.02	-0.03	l
		O-O-O	114.86	12.52	14.31
LiH5O3	LiOH.2H2O	Li-O(H2)	2.03	0.43	0.19	m
		Li-O(H)	1.81	-0.09	0.01
LiH6O3	Li(+)(H2O)3	Li-O	1.98	0.23	0.19	m
BH3O3	Boric acid, B(OH)3	B-O	1.39	0.02	-0.01	m
		O-H	0.98	-0.01	-0.02
		B-O-H	109.99	5.47	7.57
B2O3	Diboron trioxide	B-O	1.33	-0.01	-0.01	g
		B=O	1.20	-0.01	0.00
		O=B-O	173.40	6.53	3.03
		B-O-B	134.20	44.07	8.30
B2H2O3	B2O3H2	B-O(a)	1.38	0.03	0.01	d
		B-O(a)-B	104.00	-0.64	1.92
		B-O(b)	1.36	0.06	0.05
		O(a)-B-O(b)	113.00	-0.42	-2.14
		B-H	1.18	-0.01	-0.01
		H-B-O(a)	126.30	-0.33	0.87
B3H3O3	B3O3H3	B-O	1.38	0.02	0.00	ooo
		B-H	1.19	-0.01	-0.02
BC3H9O3	Trimethoxyborane	B-O	1.38	0.03	0.01	ppp
NHO3	Nitric acid	N=O	1.21	0.00	0.00	a
		O=N=O	130.00	1.62	3.25
		N-O	1.41	0.00	0.01
		O-H	0.96	0.04	0.05
		N-O-H	102.00	6.92	7.74
N2O3	Dinitrogen trioxide	N-N	2.08	-0.57	-0.53	a
		N-O	1.12	0.04	0.04
		N-NO-	110.00	5.32	5.83
		N-O'	1.18	0.04	0.04
		O'-N-O'	134.00	-5.61	-3.96
C10N2H16O3	Pro-pro	Phi	-60.59	-10.48	-13.82	m
		Psi	162.73	3.76	-4.98
C10N2H20O3	Val-val	Phi	-126.54	7.13	23.50	m
		Psi	122.98	22.55	23.58
C12N2H24O3	Ile-ile	Phi	-150.20	7.98	59.35	m
		Psi	124.21	17.93	20.29
C21N2H20O3	Naphthoquinone dye (Torsion angl	C-C-C-C	43.12	-1.05	-1.37	ee
LiH8O4	Li(+)(H2O)4	Li-O	2.02	0.26	0.19	m
LiH8O4	Li(I)(H2O)4(+) (BADTUV10)	Li-O	1.91	0.39	0.32	jj
		O-Li-O	108.75	1.22	1.02
BH4O4	B(OH)4, anion	B-O	1.51	0.00	-0.03	m
		O-H	0.97	-0.03	-0.04
		B-O-H	103.66	4.17	6.16
BC2H6O4	(C2H4)BO4H2, anion	B-O	1.54	-0.02	-0.04	m
		B-O	1.51	0.01	-0.01
		B-O	1.47	0.02	-0.02
		B-O	1.50	0.00	-0.03
		O-C	1.41	-0.02	-0.01
		C-O-B	107.61	-0.43	0.62
BeC10H14O4	Be(II)O4 (ACACBE02)	Be-O	1.62	0.00	0.01	jj
		O-Be-O	107.52	9.12	0.54
BeC12H8O4	Be(II)O4(2-) (YAMBOD)	Be-O	1.64	0.01	0.03	jj
		O-Be-O	99.81	3.39	-0.73
Li2C16H26O4	Li(I)2(Cp)2O4 (DANPOX)	Li-Li	4.35	-0.12	0.12	jj
		Li-C	2.28	-0.03	0.08
		C-Li-Li	18.72	0.76	-0.19
		Li-O	2.02	0.20	0.21
N2O4	Dinitrogen tetroxide	N-N	1.75	-0.19	-0.12	a
		N-O	1.18	0.02	0.02
		O-N-N	113.15	0.87	0.18
LiCH5O5	LiHCO3.2H2O	Li-C	2.78	0.00	0.00	m
LiNH4O5	LiNO3.2H2O	Li-O	2.06	0.01	0.08	m
		O-N	1.31	-0.04	-0.03
		N-O-Li	88.66	2.66	5.80
LiH12O6	Li(+)(H2O)6	Li-O	2.25	0.00	0.00	m
BC6H9O6	Tri-acetyl borate	B-O	1.39	0.02	0.00	m
		C-O	1.40	-0.05	-0.02
		B-O-C	128.17	-2.83	0.30
LiC12H30O6	Li(I)O6(+) (COLGEP)	Li-O	2.09	0.16	0.20	jj
		Li-O	2.19	0.06	0.10
		O-Li-O	76.42	-0.83	-1.58
LiC12H30O6	Li(I)O6(+) (LOLNOP01)	Li-O	2.17	0.09	0.10	jj
LiC6NH10O6	Li(I)O4 (FECWIT)	Li-O	1.92	0.05	0.14	jj
		Li-O	1.97	0.37	0.30
		O-Li-O	113.84	-9.16	-13.02
CN3HO6	Trinitromethane	C-N	1.50	0.02	0.05	qqq
		N-C-N	110.70	-1.95	-3.35
		N=O	1.22	-0.01	-0.02
BeC6H4O8	Be(II)O4(2-) (MALBEK)	Be-O	1.62	0.00	0.01	jj
		O-Be-O	109.26	0.46	-2.65
BeC10N2H12O8	Beryllium (EDTA)	Be-N	2.23	-0.03	0.33	m
		Be-O	1.79	-0.12	-0.15
C5N4H8O12	Pentaerythritol tetranitrate	C-C	1.54	0.00	0.01	rrr
		C-O	1.43	-0.01	0.02
		C-C-O	107.50	-1.17	-0.30
		C-H	1.03	0.08	0.08
		O-N	1.40	0.02	0.04
		N-O-C	115.90	0.97	1.65
		N-O	1.22	-0.02	-0.03
		N-O	1.21	0.00	-0.01
		O-N-O	128.80	-11.04	-12.50
HF	Hydrogen fluoride	H-F	0.92	-0.02	0.05	sss
FHe	Helium fluoride anion	He-F	2.89	-0.09	-0.08	b
LiF	Lithium fluoride	Li-F	1.56	-0.16	-0.20	a
BeF	Beryllium fluoride	Be-F	1.36	-0.02	0.03	a
BF	BF	B-F	1.26	0.03	0.02	d
BH2F	BH2F	B-H	1.21	-0.02	-0.02	m
		H-B-H	125.57	-10.28	1.93
		B-F	1.34	-0.02	-0.01
CF	Fluoromethylidyne	C-F	1.27	0.00	-0.01	a
CHF	Fluoromethylene	C-H	1.12	0.00	-0.01	a
		C-F	1.31	-0.02	-0.03
		F-C-H	101.60	7.28	6.41
CH3F	Fluoromethane	C-H	1.10	0.01	0.00	ttt
		C-F	1.38	-0.02	-0.01
		F-C-H	108.50	0.98	1.20
C2HF	Fluoroacetylene	H-C	1.05	-0.02	-0.02	uuu
		C-C	1.20	0.01	0.00
		C-F	1.28	0.00	0.00
C2H3F	Fluoroethylene	C-C	1.33	0.00	-0.01	vvv
		C-H(g)	1.08	0.01	0.01
		C-C-H(g)	127.70	0.26	1.73
		C-H(t)	1.08	-0.01	0.00
		C-C-H(t)	123.90	-0.52	-0.82
		C-H(c)	1.09	-0.01	-0.01
		C-C-H(c)	121.40	2.98	2.95
C3H3F	Fluoroallene	C1-C2	1.30	0.01	0.01	www
		C1-H	1.08	0.01	0.00
		H-C1-C2	124.30	2.71	4.31
		C1-F	1.36	-0.03	-0.02
		F-C1-C2	121.90	-2.71	-3.11
		C2-C3	1.31	-0.01	-0.01
		C3-H	1.09	0.00	0.00
		H-C3-C2	120.80	2.65	2.29
CNF	Cyanogen fluoride	C-N	1.16	-0.01	-0.01	uuu
		C-F	1.26	0.02	0.03
LiH2OF	LiF.H2O	Li-O	1.99	0.44	0.38	m
		Li-F	1.66	-0.23	-0.25
NOF	Nitrosyl fluoride	N-F	1.52	0.00	0.00	a
		N-O	1.13	0.00	0.00
		F-N-O	110.20	0.00	0.00
BH2O2F	Fluorodihydroxyborane	B-O	1.36	0.03	0.00	g
		B-O	1.36	0.03	0.00
		O-B-O	120.80	-1.32	0.61
		B-F	1.32	-0.01	0.00
		F-B-O	118.20	-0.09	-0.84
		O-H	0.94	0.03	0.01
LiH10O5F	Li(+)(H2O)5.F	Li-O	2.28	1.14	0.05	m
		Li-F	2.21	-0.14	-0.04
F2	Fluorine	F-F	1.41	0.00	0.02	a
H2F2	Hydrogen fluoride dimer	H'-F	1.87	0.83	1.00	a
		H'-F-H	108.00	5.65	8.27
Li2F2	Lithium fluoride dimer	Li-F	1.78	-0.16	-0.07	m
		F-Li-F	1.78	-0.16	-0.07
BeF2	Beryllium difluoride	Be-F	1.40	-0.04	-0.01	a
BHF2	HBF2	B-H	1.19	0.00	-0.01	ppp
		B-F	1.31	0.01	0.02
		F-B-F	118.00	-5.16	-9.20
CF2	Difluoromethylene	C-F	1.30	0.00	0.00	a
		F-C-F	104.90	-0.42	-0.02
BC6H5F2	Phenyldifluoroborane	B-F	1.33	-0.01	0.00	xxx
		F-B-F	116.00	-2.55	-6.77
		B-C	1.55	0.01	0.00
BNH2F2	Aminodifluoroborane	B-F	1.32	0.01	0.01	d
		F-B-F	117.90	-4.25	-6.64
		B-N	1.40	-0.01	0.01
		N-H	1.00	-0.01	0.00
		H-N-H	116.90	-4.28	-1.85
CN2F2	NF2-CN	N-C	1.39	0.02	0.03	yyy
		N-C	1.16	0.00	0.00
		C-F	1.40	-0.02	-0.01
		F-N-C	105.40	2.14	1.73
OF2	F2O	O-F	1.41	0.00	0.00	a
		F-O-F	103.17	-3.68	-5.31
BOF2	Boron difluoride oxide radical	B-O	1.40	-0.02	-0.03	g
		B-F	1.30	0.01	0.02
		F-B-F	119.02	0.35	0.27
BHOF2	F2BOH	B-F	1.31	0.00	0.00	d
		B-O	1.34	0.04	0.01
		F-B-O	123.00	-4.69	-4.51
		F-B-F	118.00	1.02	1.04
		O-H	0.94	0.02	0.00
		H-O-B	114.00	6.81	10.48
COF2	Carbonyl difluoride	C-O	1.17	0.01	0.01	a
		C-F	1.31	0.00	0.00
		F-C-O	126.00	0.35	0.19
BF3	Boron trifluoride	B-F	1.31	0.00	0.00	zzz
CHF3	Trifluoromethane	C-H	1.10	0.04	0.01	a
		C-F	1.33	0.00	0.01
		F-C-H	110.33	3.82	3.83
NF3	Nitrogen trifluoride	N-F	1.37	-0.01	0.01	a
		F-N-F	102.15	-1.21	-1.73
C2NF3	Trifluoroacetonitrile	C-C	1.46	0.01	0.01	a
		C-F	1.33	0.00	0.00
		C-C-F	111.38	1.71	2.06
		C-N	1.15	0.00	0.00
BHOF3	BF3OH, anion	B-F	1.45	-0.07	-0.07	m
		F-B-F	106.45	1.17	0.70
		B-O	1.47	0.03	-0.02
		O-H	0.97	-0.03	-0.05
		B-O-H	104.88	7.27	11.64
BeF4	Be(II)F4(2-) (KIPPEE)	Be-F	1.54	-0.06	-0.05	jj
BF4	Fluoroboric acid anion	B-F	1.43	-0.05	-0.06	m
B2F4	B2F4	B-B	1.72	-0.07	-0.05	g
		B-F	1.32	0.00	0.00
		F-B-B	121.40	-0.67	1.34
CF4	Carbon tetrafluoride	C-F	1.32	0.00	0.00	aaaa
C2F4	Tetrafluoroethylene	C-C	1.31	0.03	0.02	vvv
		C-F	1.32	-0.01	0.00
		F-C-C	123.80	1.53	2.20
C2F6	Hexafluoroethane	C-C	1.54	0.03	0.02	bbbb
		C-F	1.31	0.01	0.02
		F-C-C	109.76	2.27	3.63
C2OF6	Dimethyl perfluoroether	C-O-C	119.95	-1.88	4.38	m
C3F8	Perfluoropropane	C-C	1.55	0.02	0.01	bbbb
		C-C-C	115.73	-2.30	-0.61
		C-F	1.31	0.01	0.02
		F-C-C	110.66	1.42	2.82
C3O2F8	Perfluorodimethoxymethane	C1-O	1.36	0.03	0.04	bbbb
		O-C2	1.36	0.04	0.04
		C1-O-C2	123.31	-5.94	0.03
		C1-F	1.30	0.01	0.01
C4F10	Perfluoro-n-butane	C1-C2	1.55	0.01	0.01	bbbb
		C2-C3	1.55	0.01	0.01
		C-C-C	115.00	-1.43	0.68
		C1-F	1.31	0.01	0.02
		F-C1-C2	108.46	3.84	4.83
FNe	Neon fluoride anion	Ne-F	2.70	0.75	0.61	b
NaH	Sodium hydride	Na-H	1.89	-0.38	-0.60	cccc
NaHe	Helium Sodium cation	He-Na	2.54	-0.91	-0.26	b
NaLi	Na-Li, complex	Na-Li	3.00	-1.49	-1.41	b
NaCH3	Sodium methyl	Na-C	2.12	-0.05	0.03	dddd
NaC5H5	Sodium cyclopentadienide	Na-C	2.50	-0.03	0.10	ee
NaCN	Sodium cyanide	Na-C	2.01	0.02	0.05	eeee
NaO	Sodium oxide (NaO)	Na-O	2.05	0.00	-0.04	vv
NaHO	Sodium hydroxide	Na-O	1.93	0.08	0.03	qqq
		O-H	0.97	-0.10	-0.10
NaH3O2	NaOH.H2O	Na-O(H)	1.97	0.06	0.01	m
		Na-O(H2)	2.35	0.35	0.71
NaH4O2	Na(+)(H2O)2	Na-O	2.29	0.11	0.40	m
NaBO2	NaBO2	Na-O	2.14	-0.08	-0.07	a
		O-B	1.36	-0.07	-0.09
		Na-O-B	100.00	19.03	80.35
		B=O	1.20	0.01	0.02
NaH5O3	NaOH.(H2O)2	Na-O(H2)	2.25	0.52	-0.12	m
		Na-O(H)	2.18	-0.06	-0.05
NaH6O3	Na(+)(H2O)3	Na-O	2.31	0.16	0.47	m
NaH8O4	Na(+)(H2O)4	Na-O	2.35	0.18	0.50	m
NaCH5O5	NaHCO3.(H2O)2	Na-O(H2)	2.41	0.17	0.29	m
		Na-C	2.65	0.00	0.28
NaNH4O5	NaNO3.(H2O)2	Na-O(NO2)	2.34	0.01	0.12	m
		N-O	1.30	-0.02	-0.03
		N-O-Na	93.18	3.88	3.57
NaH12O6	Na(+)(H2O)6	Na-O	2.48	-0.19	0.02	m
NaF	Sodium fluoride (NaF)	Na-F	1.93	0.01	0.03	cccc
NaNe	Neon sodium cation	Ne-Na	2.40	1.74	0.20	b
Na2	Sodium, dimer	Na-Na	3.08	-1.07	2.25	a
Na2O	Sodium oxide, Na2O	Na-O	1.99	-0.04	-0.04	ffff
Na2F2	Sodium fluoride, dimer	Na-F	2.08	-0.01	-0.05	gggg
		F-Na-F	95.20	-7.38	48.57
MgH	Magnesium hydride	Mg-H	1.73	-0.05	-0.01	a
MgH2	Magnesium hydride	Mg-H	1.70	-0.01	0.03	hhhh
MgCH4	Methyl magnesium hydride	Mg-C	2.10	-0.02	0.00	hhhh
		Mg-C-H	112.00	-4.09	-3.07
		Mg-H	1.71	-0.03	0.00
MgC2H2	MgH(CCH)	Mg-H	1.70	-0.02	0.01	hhhh
		Mg-C	2.04	-0.03	-0.02
MgC2H6	Dimethylmagnesium	Mg-C	2.10	-0.04	-0.01	hhhh
		Mg-C-H	112.00	-3.74	-2.71
MgC4H10	Mg(II)C2 (GIMNIZ)	Mg-C	2.10	-0.04	-0.01	jj
MgC10H10	Dicyclopentadienyl magnesium	Mg-Cp	2.01	0.17	0.07	hhhh
MgNH3	MgHNH2	Mg-N	1.90	0.22	-0.01	hhhh
		Mg-H	1.70	-0.02	0.00
		N-H	1.01	-0.03	-0.02
		Mg-N-H	127.00	-1.83	-2.92
MgCNH	Magnesium hydride cyanide	Mg-H	1.69	-0.01	0.01	hhhh
		Mg-C	2.06	0.00	-0.01
MgN2H4	Diamino magnesium	Mg-N	1.93	0.20	-0.01	hhhh
		Mg-N-H	116.00	-4.50	-1.92
MgC2N2	Magnesium cyanide	Mg-C	2.04	-0.01	-0.01	hhhh
MgC8N2H22	Mg(II)C2N2 (MEENMG)	Mg-N	2.26	1.23	-0.04	jj
		N-Mg-N	81.54	-18.08	2.23
		Mg-C	2.17	-0.09	-0.03
MgC15N4H35	Mg(II)N4C(+) (FIZREM)	Mg-C	2.14	-0.07	0.01	jj
		Mg-N	2.21	0.40	-0.01
		N-Mg-C	110.64	16.20	3.44
		Mg-N	2.25	0.51	-0.02
MgC12N6H18	Mg(II)N6(2+) (DOTZIV)	Mg-N	2.17	0.35	-0.02	jj
MgO	Magnesium oxide	Mg-O	1.75	-0.22	-0.12	a
MgH2O	Magnesium hydride hydroxide	Mg-H	1.71	-0.03	-0.02	hhhh
		Mg-O	1.77	-0.04	-0.04
MgCNHO	Magnesium cyanide hydroxide	Mg-C	2.05	-0.03	-0.04	hhhh
		Mg-O	1.76	-0.06	-0.04
MgH2O2	Magnesium di-hydroxide	Mg-O	1.77	-0.05	-0.04	hhhh
MgC10H22O2	Mg(II)C2O2 (DOBXIB)	Mg-O	2.07	0.15	0.04	jj
		Mg-C	2.14	-0.03	-0.01
MgC18H26O2	Mg(II)(Cp)CO2 (HUXSAU)	Mg-O	2.09	0.02	-0.05	jj
		O-Mg-O	90.14	-10.42	-8.46
		Mg-C(Cp)	2.42	-0.21	-0.24
		Mg-C	2.28	-0.06	-0.02
MgNHO2	MgHNO2	Mg-N	2.08	0.72	0.63	hhhh
		O-N-O	118.00	31.08	35.04
		Mg-H	1.67	0.01	0.02
MgNHO2	MgH(ONO)	Mg-H	1.67	0.01	0.02	hhhh
		Mg-O	2.08	-0.21	-0.24
		Mg-O-N	90.00	31.33	26.37
MgH8O4	Mg(II)O4(2+) (INSMGC)	Mg-O	2.03	-0.02	-0.05	jj
		O-Mg-O	91.83	13.58	15.95
MgC10H14O4	Magnesium di-acetylacetonate	Mg-O	1.97	-0.05	-0.05	m
		O-Mg-O	93.59	5.11	3.89
MgC16N5H11O4	MgN3O2	Mg-O	2.21	-0.13	-0.08	m
		Mg-O	2.00	-0.06	-0.01
		O-Mg-O	79.43	3.62	1.43
		Mg-N	2.03	0.28	-0.05
		Mg-N	2.20	0.32	-0.08
		Mg-N	2.43	0.03	0.02
MgH10O6	Mg(OH)2.4(H2O)	Mg-O(H)	2.02	-0.09	-0.07	m
		Mg-O(H2)	2.22	0.02	-0.07
MgH11O6	Mg(II)(H2O)5.OH	Mg-O(H2)	2.11	0.05	-0.02	m
		Mg-O(H)	1.98	-0.15	-0.11
MgH12O6	Mg(++)(H2O)6	Mg-O	2.14	-0.04	-0.08	m
MgC10H18O6	Mg(II)O6 (DACAMG)	Mg-O	2.04	-0.07	-0.02	jj
		O-Mg-O	89.05	9.63	4.77
		Mg-O	2.15	0.38	0.04
MgC4H14O8	Mg(II)O6 (FELGUY)	Mg-O	2.06	0.14	0.13	jj
		O-Mg-O	90.19	22.98	17.27
MgC10N2H12O8	Magnesium EDTA (=)	Mg-N	2.31	0.35	-0.13	m
		Mg-O	2.08	-0.09	-0.05
MgC12H9O9	Mg(II)O6(-) (GAPSEV)	Mg-O	2.09	-0.04	-0.02	jj
		Mg-O	2.06	-0.01	0.00
		O-Mg-O	85.03	5.90	5.13
MgC10N4H10O10	Mg(II)O6 (DAVGAI)	Mg-O	2.04	-0.11	-0.09	jj
		O-Mg-O	87.53	-3.08	-2.17
		Mg-O	2.11	0.11	0.04
MgC8H14O12	Mg(II)O6 (BESXON)	Mg-O	2.10	0.01	-0.04	jj
		Mg-O	2.04	-0.13	-0.11
		O-Mg-O	76.44	5.03	4.20
MgF	Magnesium fluoride	Mg-F	1.75	-0.04	0.08	a
MgHF	Magnesium hydride fluoride	Mg-H	1.69	-0.01	0.00	hhhh
		Mg-F	1.77	-0.03	0.06
MgCH3F	Methyl magnesium fluoride	Mg-C	2.08	-0.03	-0.01	hhhh
		Mg-C-H	111.00	-2.25	-2.16
		Mg-F	1.78	-0.05	0.05
MgF2	Magnesium difluoride	Mg-F	1.77	-0.04	0.06	iiii
Mg2	Magnesium, dimer	Mg-Mg	3.89	-0.14	-2.19	a
Mg2F4	Magnesium difluoride, dimer	Mg-F	1.94	-0.05	-0.02	m
		Mg-F	1.78	-0.04	0.05
AlH	AlH	Al-H	1.65	-0.02	-0.04	a
AlC3H9	Trimethyl aluminum	Al-C	1.98	0.03	-0.03	m
AlC4H12	Al(III)C4(-) (CUVMAH)	Al-C	2.02	0.09	0.00	jj
AlC3NH12	Al(III)C3N (LINZOX)	Al-N	2.00	-0.05	0.09	jj
		Al-C	1.95	0.14	0.03
		N-Al-C	101.15	3.43	-1.18
AlC5NH12	Al(III)C3N (ANTMAL)	Al-C	2.02	0.03	-0.05	jj
		Al-N	2.02	-0.04	0.01
		N-Al-C	101.50	1.01	-2.24
AlO	AlO	Al-O	1.62	0.00	-0.08	a
AlC5H12O2	Al(III)C3O(-) (AACMAL)	Al-O	1.83	-0.03	0.06	jj
		Al-C	2.01	0.10	-0.01
		C-Al-O	105.59	4.09	1.06
AlH10O6	Al(III)(H2O)4(OH)2	Al-O(H)	1.77	-0.01	0.00	m
		Al-O(H2)	2.08	-0.04	-0.04
AlH12O6	Al(III)(H2O)6	Al-O	1.96	-0.02	-0.01	m
AlC10N2H12O8	Aluminum (III) EDTA	Al-N	2.17	0.04	-0.08	m
		Al-O	1.87	0.05	0.01
AlC6O12	Aluminum trisoxalate	Al-O	1.95	0.04	-0.02	m
AlC6HO12	Aluminum trisoxalato H1	Al-O	1.89	0.05	-0.01	m
AlC6H2O12	Aluminum trisoxalato H2	Al-O	1.91	0.07	0.01	m
		Al-O	2.16	-0.06	-0.10
AlC6H3O12	Aluminum trisoxalato H3	Al-O	1.86	0.07	0.02	m
		Al-O	2.04	-0.03	-0.05
AlF	Aluminum fluoride	Al-F	1.65	-0.02	0.00	a
AlF3	Aluminum trifluoride	Al-F	1.63	-0.06	-0.02	a
AlF4	Aluminum tetrafluoride, anion	Al-F	1.69	-0.04	-0.02	a
LiAlF4	LiAlF4	Al-F	1.68	-0.01	0.01	a
AlF6	Al(III)F6(3-) (YAXXAW)	Al-F	1.81	0.01	-0.01	jj
Al2O	Al2O	Al-O	1.73	0.01	-0.02	a
SiH	SiH	Si-H	1.52	-0.09	0.03	a
SiH2	Silylene (singlet)	Si-H	1.52	-0.10	0.02	jjjj
		H-Si-H	92.10	87.63	7.91
SiH4	Silane	Si-H	1.48	-0.02	0.01	a
B5SiH11	B5H8-SiH3	B-Si	1.98	0.00	0.00	g
		B-B	1.71	0.01	-0.01
SiCH6	Methylsilane	Si-H	1.49	-0.03	0.00	qqq
		H-Si-H	108.30	0.45	-0.02
		Si-C	1.87	-0.02	-0.01
SiC4H12	Tetramethylsilane	Si-C	1.88	0.00	0.00	qqq
		Si-C-H	110.98	-0.97	-0.01
SiC8H13	SiC4(-) (FOGMET)	Si-C	1.95	-0.06	-0.06	jj
		Si-C	1.82	-0.01	-0.03
		C-Si-C	108.32	2.11	3.57
SiN	Silicon nitride	SiN	1.57	-0.05	-0.07	a
SiC4NH9	SiC4 (BAWNUI)	Si-C	1.82	-0.03	0.04	jj
		C-Si-C	99.78	9.09	6.78
SiC8NH14	SiC3N(+) (CASKIQ)	Si-N	1.86	0.01	0.05	jj
		Si-C	1.86	0.00	-0.01
		C-Si-N	103.95	3.59	0.65
SiC2H6O2	SiH3O (BAHTAF)	Si-O	1.70	-0.06	-0.06	jj
		Si-H	1.30	0.16	0.16
SiC6NH13O4	SiO4N (BOJLER)	Si-O	1.71	-0.01	0.00	jj
		O-Si-O	92.42	3.75	0.30
		Si-N	2.00	0.10	0.03
SiH3F	Silyl fluoride	Si-F	1.59	-0.02	0.01	g
		Si-H	1.48	-0.02	-0.02
		F-Si-H	107.86	2.25	-0.88
SiCH5F	CH3-SiH2F	Si-F	1.60	-0.03	-0.01	kkkk
		Si-C	1.84	0.01	-0.01
		C-Si-F	109.25	-0.61	0.44
		Si-H	1.48	-0.01	-0.02
		C-Si-H	112.45	-2.89	-0.22
SiF2	Difluorosilylene	Si-F	1.59	-0.02	-0.04	a
		F-Si-F	100.98	-1.71	78.30
SiHF3	Trifluorosilane	Si-H	1.45	0.03	-0.03	a
		Si-F	1.56	0.00	0.00
		F-Si-H	110.64	1.98	-1.00
SiC7N2H9F3	SiF3N2 (CEWVEF)	Si-F	1.60	-0.01	0.01	jj
		F-Si-F	95.06	-0.87	-3.81
		Si-N	1.97	0.09	0.06
SiC2H5OF3	SiF3C (BAZGUF)	Si-F	1.56	0.00	-0.01	jj
		F-Si-F	107.82	0.09	0.04
		Si-C	1.84	0.05	0.03
		C-Si-F	112.60	-0.67	-0.01
SiF4	Tetrafluorosilane	Si-F	1.55	0.00	0.00	a
BSiF5	Trifluorosilyldifluoroborane	Si-B	2.01	0.01	0.00	g
		B-F	1.32	-0.01	0.01
		Si-F	1.57	-0.01	-0.01
SiF6	SiF6(2-) (JIJKOC)	Si-F	1.68	-0.02	-0.02	jj
Si2H6	Disilane	Si-Si	2.33	-0.20	-0.14	llll
		Si-H	1.49	-0.02	0.01
		H-Si-Si	110.30	-1.25	2.07
Si5H10	Cyclopentasilane	Si-Si	2.34	-0.14	-0.13	g
Si5C12H36	Si(SiMe3)4 (GUFMOJ)	Si-Si	2.34	-0.10	-0.13	jj
PH3	Phosphine	P-H	1.42	0.06	0.03	a
		H-P-H	93.83	7.74	6.60
CP	Carbon phosphide	C-P	1.56	-0.10	-0.07	a
CPH	Methinophosphide	C-P	1.54	-0.06	-0.04	a
		H-C	1.07	0.01	-0.02
CPH5	Methylphosphine	C-P	1.86	0.00	0.05	qqq
		P-H	1.42	0.04	0.03
		H-P-C	97.50	7.59	3.56
		H-P-H	93.40	8.71	6.55
C3PH9	Trimethylphosphine	C-P	1.84	0.02	0.07	qqq
		C-P-C	98.90	8.29	2.88
C5PH5	Phosphole	C1-C2	1.38	0.01	0.00	qqq
		C-P	1.73	0.02	0.03
		C2-C3	1.41	-0.02	-0.03
LiC21PN3H33	Li(I)N3P (GEDDOI)	Li-P	2.57	-0.02	1.08	jj
		Li-N	2.15	0.13	0.06
		N-Li-P	118.58	-5.70	-6.64
PO	Phosphorus oxide	P-O	1.48	0.02	0.00	a
C18PH15O	Triphenyl phosphine oxide	P=O	1.52	-0.01	-0.01	m
		P-C	1.85	-0.01	0.01
C2PH4O4	Ethylene phosphate anion	P-O	1.51	-0.02	-0.02	m
		P=O	1.42	0.00	0.00
C2PH6O4	Dimethyl phosphate anion	P=O	1.52	-0.02	-0.02	m
		P-O	1.71	-0.05	0.01
		O=P-O	107.52	4.30	-0.88
		C-O	1.43	0.00	0.00
		P-O-C	114.85	7.14	-2.79
C2PH7O4	Dimethyl hydrogen phosphate	P=O	1.49	-0.02	-0.02	m
		P-O	1.62	0.00	0.02
		O-P=O	116.41	2.70	1.53
		C-O	1.46	-0.01	-0.01
		C-O-P	117.76	1.40	-3.81
C3PH9O4	Trimethyl phosphate	P=O	1.50	-0.02	-0.02	m
		P-O	1.64	-0.01	0.01
		O-P=O	113.19	5.46	3.81
		C-O	1.46	-0.01	-0.01
		C-O-P	118.80	0.73	-4.86
LiC8PH22O4	Li(I)O4P (CEJQAJ)	Li-P	2.60	-0.02	-0.24	jj
		Li-O	2.06	0.15	0.32
		O-Li-P	121.50	-4.91	3.49
		Li-O	2.15	0.15	0.35
C3PN3O4	PO(OCN)3	P=O	1.47	-0.02	-0.03	m
		P-N	1.68	-0.02	0.05
CPH2F	CH2=P-F	P-F	1.60	-0.03	-0.01	mmmm
		C=P	1.64	0.00	0.02
PF3	Phosphorus trifluoride	P-F	1.57	-0.01	-0.01	a
		F-P-F	97.80	-0.69	-1.98
BPH3F3	PH3-BF3	P-B	2.31	-0.16	-0.12	m
		P-H	1.37	-0.02	-0.04
		H-P-H	1.42	0.04	0.03
BPH3F3	PF3-BH3	P-B	1.87	-0.03	0.14	m
		P-F	1.59	-0.06	-0.05
		F-P-B	118.92	0.71	-0.03
		B-H	1.22	-0.01	-0.02
		H-B-P	104.64	11.27	0.07
POF3	Phosphous oxyfluoride	P-F	1.52	0.00	0.00	a
		F-P-F	102.50	-2.60	-3.32
		P-O	1.45	0.00	0.00
PF5	Phosphorus pentafluoride	P-F(ax)	1.58	-0.02	-0.03	a
		P-F(eq)	1.53	0.00	0.00
P2	Phosphorus dimer	P-P	1.86	-0.07	-0.04	nnnn
P2H4O7	Pyrophosphoric acid	P-O(P)	1.64	-0.01	0.02	m
		P-O(H)	1.63	-0.02	-0.01
		O-P-O	106.84	-2.38	2.87
		P=O	1.48	-0.02	-0.03
		P-O-P	119.29	-0.80	-3.31
P2F4	P2F4	P-P	2.28	-0.10	-0.04	oooo
		P-F	1.59	-0.01	-0.01
		P-P-F	95.40	0.72	-0.59
CP3H7O10	Methyl triphosphate	P-O(H)	1.62	-0.01	0.01	m
		P-O(C)	1.60	0.02	0.02
		P=O	1.49	-0.02	0.01
		C-O	1.46	-0.01	0.00
		P-O-C	118.67	-1.05	-5.53
P4	Phosphorus tetramer	P-P	2.21	-0.02	0.05	a
P4O6	Phosphorus trioxide	PO	1.65	0.03	0.06	a
		OPO	99.00	5.18	0.37
P4O10	Phosphorus pentoxide	P-O	1.60	0.03	0.05	a
		O-P-O	101.00	6.33	-3.42
MgC4P4H16O16	Mg(II)O6(2-) (FAPSIY)	Mg-O	2.05	-0.04	0.00	jj
		O-Mg-O	93.54	33.42	4.44
		Mg-O	2.15	0.53	0.13
H2S	Hydrogen sulfide	H-S	1.33	0.01	0.02	a
		H-S-H	92.20	4.76	2.82
BeS	Beryllium sulfide	Be-S	1.74	0.04	-0.01	a
BHS	S=B-H	B-H	1.17	-0.01	0.00	g
		B=S	1.60	-0.02	-0.01
CS	Carbon sulfide	CS	1.53	-0.02	-0.01	pppp
CH2S	Thioformaldehyde	C-S	1.61	-0.04	-0.03	ggg
		C-H	1.09	0.00	0.00
		H-C-S	121.56	2.95	2.51
CH4S	Thiomethanol	C-S	1.82	0.00	0.00	qqqq
		S-H	1.33	0.00	0.00
		H-S-C	100.30	0.00	0.00
		H-C-S-H	180.00	0.00	0.00
BCH3S	CH3-B=S	B-C	1.53	0.00	-0.01	g
		C-H	1.11	-0.01	-0.01
		H-C-B	110.30	1.31	0.08
		B=S	1.60	-0.02	-0.01
C2H4S	Thioacetaldehyde	C-S	1.61	-0.02	-0.01	oooo
		C-C-S	125.30	-0.33	-1.84
C2H6S	Thioethanol	C-S	1.82	0.03	0.01	oooo
		S-H	1.32	0.02	0.03
		H-S-C	96.20	3.16	3.02
C2H6S	Dimethyl thioether	C-S	1.80	0.02	0.00	qqq
		C-S-C	98.90	3.24	3.40
		H-C-S	106.60	3.45	3.25
		H'-C-S	62.03	-0.68	-0.57
C4H4S	Thiophene	C-S	1.71	0.03	0.03	rrrr
		C-C-S	92.20	0.35	0.91
		C3-C2	1.37	-0.01	-0.01
		C-C-C	111.50	-0.97	-1.42
NS	Sulfur nitride	S-N	1.50	0.00	-0.04	a
C2NH3S	Methyl isothiocyanate	C-N	1.48	-0.06	-0.04	ssss
		C=N	1.19	0.00	0.00
		C-N=C	141.60	9.06	12.06
		C-S	1.60	-0.03	-0.02
C2H6SO	Dimethyl sulfoxide	S-C	1.86	-0.03	-0.04	m
		C-S-C	95.67	2.35	2.29
		S=O	1.53	-0.04	-0.04
SO2	Sulfur dioxide	S-O	1.43	-0.01	-0.03	a
		O-S-O	119.53	8.73	20.45
C2H6SO2	Dimethyl sulfone	S-C	1.83	-0.05	-0.08	m
		C-S-C	102.83	1.94	0.85
		S=O	1.48	-0.04	-0.03
SO3	Sulfur trioxide	S-O	1.43	-0.01	-0.01	a
C2H6SO3	Dimethyl sulfite	S-O	1.70	-0.04	-0.03	m
		O-S-O	100.75	-0.66	-0.03
		C-O	1.45	-0.05	-0.02
		C-O-S	117.42	5.95	2.81
LiC10NH18SO3	Li(I)O3N (FOBHEJ)	Li-N	1.96	0.03	0.00	jj
		Li-O	1.95	0.20	0.25
		O-Li-N	121.88	6.90	4.61
H2SO4	Sulfuric acid	S-O	1.63	0.01	0.03	ee
		S=O	1.45	-0.02	-0.03
		O-H	0.97	0.00	0.01
		S-O-H	107.90	8.88	8.56
C2H6SO4	Dimethyl sulfate	S=O	1.46	-0.03	-0.04	m
		O=S=O	123.84	-0.34	1.25
		S-O	1.66	0.00	0.02
		C-O	1.46	-0.05	-0.03
		C-O-S	115.36	3.54	0.80
LiC9NH16SO4	Li(I)O4N (BARVOF)	S-C	1.63	-0.01	0.00	jj
		C-N	1.15	0.02	0.02
		N-Li	1.97	-0.03	-0.05
		Li-O	2.08	0.19	0.27
		O-Li-N	114.15	3.79	3.68
LiC13NH24SO4	Li(I)O4N (BARVIZ)	Li-N	2.04	0.07	0.04	jj
		Li-O	2.07	0.21	0.28
		O-Li-N	107.19	-8.77	-8.00
LiH5SO6	LiHSO4.2H2O	Li-S	2.67	0.30	0.33	m
CH3SO3F	Methyl fluorosulfate	S=O	1.41	0.02	0.01	g
		O=S=O	124.40	-0.50	1.18
		S-F	1.54	-0.01	0.00
		F-S=O	106.80	0.33	-0.24
		O-S=O	109.50	-0.61	0.14
		C-O	1.42	-0.01	0.02
		C-O-S	116.50	3.04	1.17
SF2	Sulfur difluoride	S-F	1.59	-0.02	-0.01	a
		F-S-F	98.20	-0.30	-1.80
CSF2	Thiocarbonyl difluoride	C-S	1.59	0.00	-0.01	qqq
		C-F	1.31	0.00	0.00
		F-C-S	126.45	1.62	0.66
SOF2	Thionyl fluoride	S-O	1.41	0.03	0.02	a
		S-F	1.58	-0.01	0.00
		F-S-O	106.82	0.20	0.70
		F-S-F	92.82	-1.11	-3.65
SO2F2	Sulfuryl fluoride	S-F	1.53	0.00	0.01	a
		F-S-F	96.12	-0.34	-1.62
		S-O	1.41	0.01	0.00
		O-S-O	123.97	0.66	2.86
SF4	Sulfur tetrafluoride	S-F	1.54	0.06	0.10	a
		F-S-F	1.65	-0.11	-0.14
		S-F'	87.54	2.56	2.36
		F'-S-F'	44.54	-3.50	-4.48
SOF4	Sulfur oxide tetrafluoride	S=O	1.40	0.01	0.00	yyy
		S-F(a)	1.57	0.00	0.01
		F(a)-S=O	90.70	11.33	9.85
		S-F(b)	1.55	0.00	0.01
		F(b)-S=O	124.90	-6.64	-4.39
CNSOF5	Pentafluoro(isocyanato)sulfur	S-F	1.57	-0.01	-0.01	g
		N=C	1.23	-0.01	-0.01
		S-N=C	124.90	18.85	21.14
		C=O	1.18	-0.01	-0.01
		N=C=O	173.80	-3.80	-2.78
SF6	Sulfur hexafluoride	S-F	1.56	-0.01	-0.01	a
NaH5SO6	NaHSO4.(H2O)2	Na-S	2.93	0.00	0.00	m
MgS	Magnesium sulfide	Mg-S	2.14	-0.13	0.02	a
SiCH6S	CH3-S-SiH3	C-S	1.82	0.02	0.00	tttt
		S-Si	2.13	-0.01	0.03
		C-S-Si	98.33	7.00	8.41
		Si-H	1.48	-0.02	0.00
		C-H	1.09	0.01	0.01
SiC9H21SO3	SiC3S(-) (ITIBOC)	Si-S	2.06	-0.05	-0.08	jj
		Si-O	1.59	0.09	0.00
		O-Si-S	114.36	2.92	-3.06
PSF3	Thiophosphoryl fluoride	P=S	1.85	0.01	0.01	oooo
		P-F	1.54	0.00	0.00
S2	Sulfur dimer	S-S	1.89	-0.07	-0.01	a
H2S2	H2S2	S-S	2.06	-0.04	0.01	uuuu
		S-H	1.33	0.01	0.02
		H-S-S	91.30	14.14	10.45
		H-S-S-H	90.50	0.32	0.16
CS2	Carbon disulfide	C-S	1.55	-0.03	-0.02	qqq
C2H6S2	2,3-Dithiabutane	C-S	1.81	0.01	-0.01	vvvv
		S-S	2.04	-0.05	0.01
		C-S-S	102.80	7.19	3.29
		C-S-S-C	84.70	0.84	0.42
		CS	1.81	0.01	-0.01	qqq
		SS	2.04	-0.05	0.01
		SSC	102.80	6.93	3.00
		CSSC	1.81	0.01	-0.01
LiC21NH26S2O2	Li(I)O2S2 (YUBVUM)	Li-S	2.45	0.00	0.02	jj
		Li-N	2.65	0.00	0.00
		N-Li-S	108.83	-1.43	-0.35
C6N2H12S2O3	Cys-cys	Phi	-151.48	21.43	18.64	m
		Psi	22.02	-2.31	29.58
C10N2H20S2O3	Met-met	Phi	-122.73	-1.90	-0.45	m
		Psi	154.54	12.21	12.31
S2F2	FSSF	S-F	1.64	-0.08	-0.06	a
		S-S	1.89	-0.07	0.06
		F-S-S	108.30	13.84	1.09
		F-S-S-F	87.90	5.13	0.74
S2F2	SSF2	S-S	1.86	0.00	0.05	a
		S-F	1.60	-0.02	-0.02
		F-S-S	107.50	4.13	0.44
		F-S-F	92.50	-2.37	-2.52
MgH4S2	Magnesium dithiol	Mg-S	2.29	-0.37	0.04	hhhh
MgH12S2O4	Mg(II)(H2O)4(H2S)2	Mg-O	2.13	0.11	-0.04	m
		Mg-S	2.72	-0.41	-0.43
MgC10N2H12S2O4	Mg(II)S2O4 (KIWSEO)	Mg-S	2.59	-0.25	-0.26	jj
		Mg-O	2.03	0.26	0.05
		O-Mg-S	77.67	0.26	3.82
MgC20N2H22S2O2	Mg(II)S2N2O2 (EHUFUI)	Mg-S	2.61	-0.40	-0.17	jj
		Mg-N	2.15	1.14	0.02
		N-Mg-S	65.82	-11.79	1.41
		Mg-O	2.07	0.05	0.00
SiC8H10S2	SiC2S2 (GUMZUJ)	Si-S	2.15	-0.02	0.01	jj
		S-Si-S	98.19	2.78	-0.11
		Si-C	1.84	0.03	0.01
SiC17NH17S2O4	SiO2S2N (EBUPIA)	Si-S	2.16	0.00	-0.01	jj
		Si-O	1.76	0.00	-0.02
		O-Si-S	94.53	-0.54	-3.01
		Si-C	1.91	0.07	0.04
Si2C4H12S2	Si2C4S2 (CADLOI)	Si-Si	2.84	0.04	-0.11	jj
		Si-C	1.85	0.02	0.00
		C-Si-Si	124.39	1.54	0.33
		Si-S	2.15	0.00	0.00
		S-Si-Si	48.78	-0.66	1.77
SiC4H8S4	SiS4 (DANCUQ)	Si-S	2.12	0.00	0.03	jj
		S-Si-S	104.65	5.96	5.65
S6	S6	S-S	2.06	-0.02	0.00	wwww
		S-S-S	102.20	5.20	4.92
		S-S-S-S	74.50	-9.75	-9.17
Si4C4H12S6	SiS3C (MSISUL10)	Si-C	1.83	0.03	0.01	jj
		Si-S	2.12	0.01	0.02
		S-Si-C	106.17	0.19	1.50
S8	S8	S-S	2.05	-0.05	-0.01	xxxx
		S-S-S	107.90	6.36	5.73
		S-S-S-S	98.60	-7.64	-7.16
HCl	Hydrogen chloride	HCl	1.27	0.00	0.02	a
ClHe	Helium chloride anion	He-Cl	4.45	-0.52	-0.49	b
LiCl	Lithium chloride	Li-Cl	2.02	0.00	0.03	a
BH2Cl	BH2Cl	B-Cl	1.76	-0.03	0.00	m
		B-H	1.20	-0.02	-0.02
B2H5Cl	Chlorodiborane	BB	1.77	-0.08	-0.05	g
		BHb	1.33	0.02	0.00
		B-Cl	1.77	0.00	0.01
		B-B-Cl	120.90	6.90	-0.85
CHCl	Chloromethylene	C-H	1.12	-0.02	-0.03	a
		C-Cl	1.69	0.02	0.00
		Cl-C-H	103.40	5.26	9.02
CH3Cl	Chloromethane	C-Cl	1.78	-0.01	0.00	a
		C-H	1.10	0.00	0.00
		H-C-Cl	110.90	-2.59	-1.64
C2HCl	Chloroacetylene	H-C	1.05	-0.02	-0.02	yyyy
		C-C	1.20	0.01	0.00
		C-Cl	1.64	-0.04	-0.03
C2H5Cl	Chloroethane	C-Cl	1.80	-0.01	0.00	oooo
		C-C-Cl	110.70	-1.94	-1.49
C3H5Cl	2-Chloropropene	C-Cl	1.74	-0.01	0.01	oooo
		C=C-Cl	119.00	-0.62	0.14
C3H7Cl	1-Chloropropane	C-Cl	1.80	-0.01	0.00	oooo
		C-C-Cl	111.30	-2.71	-2.60
C3H7Cl	2-Chloropropane	C-Cl	1.81	0.00	0.01	oooo
		C-C-Cl	109.00	-1.86	-1.62
C4H9Cl	2-Chloro-2-methylpropane	C-Cl	1.83	0.00	0.02	oooo
		C-C-Cl	111.70	-5.77	-5.95
BeC5H5Cl	Be(II)(Cp)Cl (JEFKIO)	Be-Cl	1.87	-0.04	-0.05	jj
		Be-C	1.87	0.04	0.08
		Cl-Be-C	141.90	-0.86	-0.08
BeC5H5Cl	Cyclo C5H5 beryllium chloride	C-H	1.09	-0.02	-0.01	d
		Be-ring	1.49	-0.02	0.04
		Be-Cl	1.84	-0.01	-0.02
C6H5Cl	Chlorobenzene	C-Cl	1.72	-0.01	0.01	oooo
CNCl	Cyanogen Chloride	Cl-C	1.63	-0.01	0.00	yyy
		C-N	1.16	-0.01	-0.01
CNCl	Cyanogen chloride	C-Cl	1.63	-0.01	0.00	oooo
BeC12N3H27Cl	Be(II)N3Cl(+) (VALHEW)	Be-N	1.75	0.00	0.03	jj
		N-Be-N	109.88	-1.31	-0.05
		Be-Cl	2.00	-0.08	-0.07
		Cl-Be-N	104.07	2.67	-0.02
LiC21N3H27Cl	Li(I)N3Cl (GAJYAR)	Li-Cl	2.32	-0.06	-0.01	jj
		Li-N	2.05	0.17	0.17
		N-Li-Cl	112.42	-9.93	-7.02
ClO	Chlorine monoxide	ClO	1.55	0.02	0.04	a
LiClO	Lithium oxychloride	Li-O	1.82	-0.21	-0.18	a
		O-H	1.73	-0.11	-0.08
		Li-O-H	115.00	-5.12	-7.66
LiH2ClO	LiCl.H2O	Li-O	1.95	0.35	0.32	m
		Li-Cl	2.16	-0.12	-0.09
C2H3ClO	Acetyl chloride	C-Cl	1.80	-0.01	0.00	oooo
		C-C-Cl	111.60	0.28	-0.95
NClO	NOCl	Cl-N	1.95	-0.16	-0.18	a
		N-O	1.17	-0.02	-0.01
		C-N-Cl	114.00	1.01	4.66
NClO2	NO2Cl	Cl-N	1.83	0.00	0.00	a
		N-O-Cl	1.21	0.00	0.00
HClO4	HOClO3	Cl=O	1.41	0.03	0.02	yyy
		Cl-O(H)	1.64	-0.04	-0.03
		O-Cl-O(H)	104.10	-0.79	-0.79
LiC8H20ClO4	Li(I)O4Cl (CEJQIR)	Li-Cl	2.39	-0.21	-0.16	jj
		Li-O	2.07	0.16	0.20
		O-Li-Cl	119.57	-2.11	-1.25
LiH10ClO5	Li(+)(H2O)5.Cl	Li-O	2.20	0.22	0.21	m
		Li-Cl	2.95	-0.39	-0.59
LiC8H20ClO8	Li(I)O6 (FIVTEK)	Li-O	2.34	-0.41	-0.29	jj
		Li-O	2.11	0.12	0.20
		O-Li-O	94.05	3.92	10.99
ClF	Chlorine fluoride	ClF	1.63	-0.03	0.01	a
CClOF	Carbonyl chloride fluoride	C=O	1.17	0.01	0.01	yyy
		C-Cl	1.73	-0.01	0.00
		Cl-C-O	127.50	-0.66	0.54
		C-F	1.33	-0.02	0.00
		F-C-Cl	108.80	1.27	3.37
ClO3F	ClO3F	ClF	1.63	-0.01	-0.02	a
		ClO	1.46	-0.03	-0.04
		OClF	95.17	6.82	6.04
BClF2	BClF2	B-F	1.31	-0.01	0.00	d
		B-Cl	1.73	-0.01	0.02
		F-B-F	118.10	-1.36	-4.62
CHClF2	Chlorodifluoromethane	C-H	1.09	0.03	0.02	zzzz
		C-Cl	1.74	0.04	0.05
		Cl-C-H	107.00	3.17	4.39
		C-F	1.35	-0.02	0.00
		F-C-Cl	110.50	-3.36	-0.89
		F-C-Cl-H	120.00	4.44	4.08
ClF3	Chlorine trifluoride	ClF	1.60	0.01	0.03	a
		ClF'	1.70	-0.01	0.00
		FClF'	87.50	-1.40	-2.86
ClF5	Chlorine pentafluoride	Cl-F(ax)	1.57	0.03	0.02	oooo
		Cl-F(eq)	1.67	-0.02	-0.03
		F-Cl-F	86.00	1.47	3.70
ClNe	Neon chloride anion	Ne-Cl	3.80	0.70	0.67	b
NaCl	Sodium chloride	Na-Cl	2.36	0.04	-0.66	a
MgCl	Magnesium chloride	Mg-Cl	2.20	-0.10	0.03	a
MgClF	Magnesium chloride fluoride	Mg-F	1.76	-0.04	0.06	hhhh
		Mg-Cl	2.18	-0.05	-0.01
AlCl	Aluminum chloride	Al-Cl	2.13	-0.04	-0.03	a
SiCl	Chlorosilylidyne	SiCl	2.06	0.03	0.08	a
SiC3H9Cl	SiC3Cl (GUHHAS)	Si-C	1.84	0.02	0.01	jj
		C-Si-C	111.86	-1.81	-0.43
		Si-Cl	2.09	-0.07	-0.04
CH3SCl	CH3SCl	C-S	1.82	-0.02	-0.03	m
		S-Cl	2.09	-0.05	-0.04
Cl2	Chlorine	ClCl	1.99	0.00	-0.01	a
Li2Cl2	Lithium chloride dimer	Li-Cl	2.31	-0.10	-0.06	a
		Li-Cl-Li	106.66	-10.62	-7.66
BeCl2	Beryllium dichloride	Be-Cl	1.77	0.04	0.02	a
BHCl2	BHCl2	B-Cl	1.75	-0.03	-0.01	m
		Cl-B-Cl	121.30	-0.35	-5.59
		B-H	1.20	-0.01	-0.01
CH2Cl2	Dichloromethane	C-Cl	1.77	-0.01	-0.01	aaaa
		Cl-C-Cl	111.80	-2.36	-3.67
		C-H	1.10	0.00	0.01
C2H2Cl2	cis-Dichloroethylene	C=C	1.35	-0.03	-0.02	oooo
		C-Cl	1.72	-0.01	0.00
		C-C-Cl	123.80	-1.65	-1.31
C2H4Cl2	1,1-Dichloroethane	C-Cl	1.77	0.01	0.02	oooo
		C-C-Cl	111.00	-1.29	-0.69
C2H4Cl2	trans-1,2-Dichloroethane	C-Cl	1.79	-0.01	0.00	oooo
		C-C-Cl	109.00	-1.57	-0.85
BeC4N2H6Cl2	Be(II)Cl2N2 (MECYBC)	Be-Cl	1.99	-0.09	-0.04	jj
		Cl-Be-Cl	116.86	6.94	12.86
		Be-N	1.73	0.01	-0.02
BeC8N2H22Cl2	Be(II)Cl2N2 (VALHAS)	Be-Cl	2.01	-0.08	-0.05	jj
		Cl-Be-Cl	114.96	8.84	15.98
		Be-N	1.76	0.00	0.04
Cl2O	Cl2O	Cl-O	1.70	-0.03	-0.01	a
		Cl-O-Cl	110.80	1.42	0.21
CCl2O	Carbonyl chloride	C-O	1.17	0.01	0.02	a
		C-Cl	1.75	-0.02	-0.01
		Cl-C-O	124.35	-0.56	0.69
BeC4H10Cl2O	Be(II)Cl2 (ETBECL)	Be-Cl	1.96	-0.10	-0.09	jj
		Cl-Be-Cl	117.11	13.69	24.89
		Be-O	1.70	-0.04	-0.02
C2Cl2O2	Oxalyl chloride	C-Cl	1.74	-0.01	-0.01	oooo
		C-C-Cl	111.70	0.33	-1.72
BeC8H20Cl2O2	Be(II)Cl2O2 (ETBECL01)	Be-Cl	1.98	-0.07	-0.05	jj
		Cl-Be-Cl	116.61	4.08	15.09
		Be-O	1.68	0.03	0.03
CCl2F2	Dichlorodifluoromethane	C-Cl	1.77	-0.02	0.00	a
		Cl-C-Cl	108.50	3.92	0.40
		C-F	1.33	-0.01	0.02
		F-C-Cl	109.83	-0.27	1.38
Na2Cl2	Sodium chloride, dimer	Na-Cl	2.54	0.02	0.14	gggg
		Cl-Na-Cl	105.00	-13.93	-8.42
MgCl2	Magnesium dichloride	Mg-Cl	2.19	-0.06	0.00	iiii
		Cl-Mg-Cl	180.00	0.00	0.00
MgC8H20Cl2O6	Mg(II)O4Cl2 (CEXWUX10)	Mg-Cl	2.53	-0.25	-0.13	jj
		Mg-O	2.05	0.12	0.07
		O-Mg-Cl	93.76	-5.80	-15.13
Mg2C18H30Cl2O2	Mg(II)2(Cp)2Cl4O2 (LAKLEO)	Mg-Mg	3.43	-0.21	-0.21	jj
		Mg-O	2.03	0.04	-0.04
		O-Mg-Mg	98.16	12.17	3.89
		Mg-C	2.37	-0.18	-0.22
		Mg-Cl	2.42	-0.08	-0.03
SiCl2	Dichlorosilylene	Si-Cl	2.08	-0.18	-0.08	g
		Cl-Si-Cl	102.80	78.31	77.02
SCl2	Sulfur dichloride	S-Cl	2.02	0.01	0.01	a
		Cl-S-Cl	102.73	0.05	1.19
SCl2O	Thionyl chloride	S-O	1.43	0.01	0.00	g
		S-Cl	2.07	-0.01	0.01
		Cl-S-O	108.00	0.24	1.97
SCl2O2	Sulfuryl chloride	S=O	1.42	0.00	-0.01	g
		S-Cl	2.01	0.02	0.05
		O=S-Cl	108.00	-0.21	-0.08
CPH3SCl2O	O-Methyldichlorothiophosphate	P=S	1.92	-0.03	-0.04	g
		P-Cl	2.01	-0.01	0.02
		S=P-Cl	115.90	3.13	3.91
		P-O	1.63	-0.01	0.02
		S=P-O	115.20	-4.69	-3.84
		O-C	1.45	-0.02	0.00
		C-H	1.11	-0.01	-0.02
CPH3SCl2O	S-Methyldichlorothiophosphate	P=O	1.45	0.04	0.03	g
		P-Cl	2.02	-0.02	0.01
		O=P-Cl	115.00	-2.88	-1.11
		P-S	2.10	0.01	-0.01
		O=P-S	115.00	1.09	-0.98
		S-C	1.83	0.01	-0.02
		C-H	1.14	-0.04	-0.04
S2Cl2	ClSSCl	S-Cl	2.06	-0.03	-0.02	a
		S-S	1.93	-0.05	0.02
		Cl-S-S	108.20	7.94	9.77
Li3Cl3	Lithium chloride, trimer (guesse	Li-Cl-Li	120.00	-2.53	-4.87	aaaaa
BCl3	Boron trichloride	B-Cl	1.74	-0.02	-0.01	ppp
CHCl3	Chloroform	C-Cl	1.78	-0.03	-0.03	aaaa
		Cl-C-H	107.50	2.08	2.78
BeC2NH7Cl3	Be(II)Cl3N(-) (FASQUM)	Be-Cl	2.03	-0.08	-0.03	jj
		Cl-Br-Cl	109.56	3.22	3.64
		Be-N	1.75	0.03	0.06
CCl3F	Trichlorofluoromethane	C-F	1.33	0.00	0.03	a
		C-Cl	1.76	-0.01	0.00
AlCl3	Aluminum trichloride	Al-Cl	2.06	-0.06	0.00	a
AlC3NH9Cl3	Al(III)Cl3N (CMAMAL01)	Al-Cl	2.12	-0.06	-0.01	jj
		Cl-Al-Cl	111.90	3.81	3.38
		Al-N	1.95	0.13	0.00
AlC3NH9Cl3	Trimethyamine-Aluminum trichlori	Al-N	1.96	0.12	-0.01	ppp
		Al-Cl	2.12	-0.06	0.00
SiCH3Cl3	Trichloromethylsilane	Si-C	1.85	0.01	-0.03	g
		Si-Cl	2.03	-0.03	-0.01
		C-Si-Cl	110.30	-0.84	-0.70
PCl3	Phosphorus trichloride	P-Cl	2.04	0.00	-0.01	a
		Cl-P-Cl	100.27	0.83	0.28
PCl3O	Phosphorus oxychloride	P=O	1.45	0.03	0.03	oooo
		P-Cl	1.99	-0.01	0.01
		O=P-Cl	114.90	-0.45	0.72
PSCl3	Thiophosphoryl chloride	P=S	1.89	0.02	0.02	oooo
		P-Cl	2.01	0.00	0.01
B2Cl4	B2Cl4	B-B	1.75	-0.12	-0.12	ppp
		B-Cl	1.73	-0.02	-0.01
B4Cl4	B4Cl4	B-B	1.70	-0.04	-0.03	ppp
		B-Cl	1.70	-0.02	0.00
CCl4	Carbon tetrachloride	C-Cl	1.76	-0.01	-0.01	aaaa
C2Cl4	Tetrachloroethylene	C-Cl	1.72	-0.03	-0.02	oooo
		C=C-Cl	124.20	-1.19	-0.97
C6Cl4O2	2,3,5,6-Tetrachloro-1,4-benzoqui	C-Cl	1.70	-0.02	-0.01	oooo
MgCl4	Mg(II)Cl4(2-) (DUPCOG)	Mg-Cl	2.33	-0.02	0.05	jj
AlCl4	Al(III)Cl4(-) (CALZUK)	Al-Cl	2.12	-0.03	0.01	jj
Al2C2H6Cl4	Al(III)CCl3 (MALCLD)	Al-Al	3.23	-0.08	0.08	jj
		Al-Cl	2.25	-0.04	0.01
		Cl-Al-Al	44.54	0.32	-1.48
		Al-C	1.93	0.08	-0.01
Al2C4N2H12Cl4	Al(III)Cl2N2 (MADALC10)	Al-Al	2.73	0.25	0.09	jj
		Al-Cl	2.12	-0.06	-0.01
		Cl-Al-Al	123.36	-0.92	-1.72
		Al-N	1.91	0.09	0.01
		N-Al-Al	44.35	-2.67	-1.57
SiCl4	Silicon tetrachloride	Si-Cl	2.02	-0.02	-0.02	a
SiC10N2H10Cl4	SiCl4N2 (JEPCOW)	Si-Cl	2.18	-0.03	-0.02	jj
		Si-N	1.98	0.01	-0.02
Si2CNH5Cl4	Si2Cl6H2N (GILQEX)	Si-Cl	2.04	-0.03	-0.01	jj
		Cl-Si-Cl	106.24	1.29	3.46
		Si-H	1.47	0.00	-0.03
		Si-N	1.70	0.06	0.04
PCl5	Phosphorus pentachloride	P-Cl(ax)	2.12	0.04	0.00	oooo
		P-Cl(eq)	2.02	-0.02	-0.01
Be2Cl6	Be(II)2Cl6(2-) (EQUNUZ)	Be-Be	2.83	-0.08	0.14	jj
		Be-Cl	1.97	-0.04	0.00
		Cl-Be-Be	121.67	1.21	1.96
		Be-Cl(br)	2.10	-0.07	0.01
C2Cl6	Hexachloroethane	C-C	1.55	-0.03	0.00	a
		C-Cl	1.74	0.02	0.01
		Cl-C-C	109.00	1.51	1.43
C6Cl6	Hexachlorobenzene	C-Cl	1.72	-0.03	-0.02	oooo
Al2Cl6	Al2Cl6	Al-Cl(br)	2.24	-0.02	0.01	yyy
		Cl-Al-Cl	87.00	1.99	-0.64
		Al-Cl(t)	2.04	-0.03	0.03
		Cl-Al-Cl	128.87	-8.23	-5.96
SCl6	Sulfur hexachloride	S-Cl	2.03	0.08	0.07	ppp
Si2C2Cl8	Si2Cl6C2 (FAZKUM)	Si-Cl	2.01	-0.02	-0.01	jj
		Cl-Si-Cl	109.91	1.07	2.22
		Si-C	1.87	-0.03	-0.01
LiAr	Argon lithium cation	Ar-Li	2.52	0.01	0.00	b
FAr	Argon fluoride anion	Ar-F	4.17	-0.82	-0.84	b
KH	Potassium hydride	K-H	2.24	0.08	-0.60	cccc
KHe	Helium potassium cation	He-K	3.15	0.49	-0.25	b
KCH3	Potassium methyl	K-C	2.63	-0.27	0.09	cccc
KC5H5	Potassium cyclopentadienide	K-C	2.88	-0.04	0.13	ee
KHO	Potassium hydroxide	K-H	2.20	0.02	0.12	gggg
KH3O2	KOH.H2O	K-O(H)	2.32	-0.08	0.01	m
		K-O(H2)	2.81	0.36	1.15
KH3O2	KOH.H2O (for K -- OH2)	K-O(H2)	2.81	0.35	1.18	m
KH4O2	K(+)(H2O)2	K-O	2.72	0.13	0.17	m
KBO2	KBO2	K-O	2.42	-0.16	-0.04	g
		O-B	1.27	0.01	-0.01
		K-O-B	107.00	53.56	74.89
KH6O3	K(+)(H2O)3	K-O	2.74	0.14	0.27	m
KH8O4	K(+)(H2O)4	K-O	2.77	0.15	0.41	m
KH10O5	K(+)(H2O)5	K-O	2.78	0.03	0.07	m
KCH5O5	KHCO3.2H2O	K-O(CO2)	2.80	-0.13	-0.09	m
		K-O(H2)	2.84	0.25	0.17
KNH4O5	KNO3.2H2O	K-O(NO2)	2.70	-0.02	0.00	m
		N-O	1.30	-0.03	0.00
		N-O-K	97.28	0.66	0.03
		N=O	1.30	-0.03	0.00
		K-O(H2)	2.72	0.27	0.00
KC12H24O6	K(+)-18-crown-6 (KEGXID)	K-O	2.83	0.08	0.07	jj
KC12H24O6	K(I)O6(+) (AQEPIV)	K-O	2.90	0.01	-0.01	jj
		K-O	2.78	0.14	0.12
		O-K-O	60.18	0.07	-0.05
KC16NH28O6	K(I)O6N (YAKWOX)	K-N	2.71	0.54	0.18	jj
		K-O	2.95	0.04	-0.02
		O-K-N	117.83	37.54	-36.88
KC18N2H36O6	K(I)O6N2(+) (GAZGIX)	K-N	3.03	-0.02	-0.05	jj
		K-O	2.82	0.21	0.22
		O-K-N	60.79	-0.29	0.11
KC20H31O7	K(I)O7 (LEGXOK)	K-O	2.53	-0.13	0.05	jj
		K-O	2.85	0.12	0.15
		O-K-O	99.50	16.06	26.29
KF	Potassium fluoride	K-F	2.19	0.04	-0.30	gggg
KBF4	KBF4	B-F	1.45	-0.05	-0.06	m
		B-F	1.37	-0.04	-0.03
		K-F	2.65	-0.05	-0.06
		B-F-K	83.54	3.01	2.55
KNe	Neon potassium cation	Ne-K	2.89	0.02	0.05	b
KAlF4	KAlF4	K-F(br)	2.51	0.13	0.04	g
		F-Al(br)	1.69	-0.07	-0.04
		F(Br)-Al-F(t	108.80	7.39	6.37
		F(Br)-Al-F(B	102.90	-25.84	-16.39
KC17N3H32SO5	K(I)O5N3 (POZTCK)	K-O	2.85	0.73	1.20	jj
		K-N	2.78	-0.04	0.18
		O-K-N	156.91	58.03	23.06
KC16H33SO6	K(I)O6S (RUXVAH)	K-S	3.05	0.07	0.13	jj
		K-O	2.89	0.30	1.79
		O-K-S	122.86	-10.30	-56.72
KCl	Potassium chloride	K-Cl	2.70	0.04	0.05	gggg
KH10ClO5	K(+)(H2O)5.Cl	K-Cl	3.13	0.00	0.00	m
KAr	Argon potassium cation	Ar-K	3.58	0.00	0.03	b
K2	Potassium, dimer	K-K	3.90	1.18	0.44	a
K2O	K2O	K-O	2.26	-0.13	-0.05	gggg
K2F2	Potassium fluoride, dimer	K-F	2.35	0.01	0.05	gggg
		F-K-F	84.70	-2.32	9.54
K2S	Potassium sulfide	K-S	2.86	-0.01	0.03	m
		K-S-K	130.61	29.54	0.11
K2Cl2	Potassium chloride, dimer	K-Cl	2.95	-0.05	-0.05	gggg
		Cl-K-Cl	96.00	-8.28	6.93
CaH	Calcium hydride (CaH)	Ca-H	2.00	-0.12	-0.01	cccc
CaNH2	Calcium monoamide	Ca-N	2.13	0.06	-0.13	g
CaC2N2	Calcium cyanide	Ca-C	2.38	-0.08	-0.97	bbbbb
CaC2N2	Calcium isocyanide	Ca-N	2.38	-0.28	-0.42	bbbbb
CaN6H18	Ca(II)N6(2+) (QAKGAL)	Ca-N	2.46	0.22	0.01	jj
CaC6N6H24	Calcium trisethylenediamine	Ca-N	2.58	0.02	-0.15	m
CaO	Calcium oxide	Ca-O	1.82	0.02	0.24	a
CaHO	Calcium monohydroxide	Ca-O	1.98	-0.11	0.05	g
CaH2O2	Calcium hydroxide	Ca-O	2.04	-0.17	-0.01	ffff
CaC16H22O2	Ca(II)(Cp)2O2 (TEYYIF)	Ca-O	2.41	-0.16	1.85	jj
		O-Ca-O	88.39	10.73	-30.78
		Ca-C	2.69	0.15	0.85
CaC16H24O2	Ca(II)(Cp)2O2 (SEHPEA)	Ca-O	2.40	-0.15	1.73	jj
		O-Ca-O	68.72	6.47	-19.58
		Ca-C	2.67	0.06	-0.04
CaC8H10O4	Ca(II)O2 (TASFOI)	Ca-O	2.30	-0.17	-0.08	jj
		O-Ca-O	103.14	34.43	35.50
CaH10O6	Ca(OH)2.(H2O)4	Ca-O(H2)	2.49	0.10	-0.05	m
		Ca-O(H)	2.31	0.01	-0.02
CaH11O6	Ca(++)(H2O)5.OH	Ca-O(H2)	2.45	-0.03	-0.06	m
		Ca-O(H)	2.17	-0.20	0.01
CaH12O6	Ca(II)(H2O)6(2+) (BIHNIQ)	Ca-O	2.32	0.02	0.06	jj
CaC10H18O6	Ca(II)O6 (BOLTIF)	Ca-O	2.34	-0.28	-0.07	jj
		O-Ca-O	76.21	15.97	4.59
CaC18N2H38O7	Ca(II)O7N2(2+) (CACRPB)	Ca-N	2.72	-0.10	0.00	jj
		Ca-O	2.42	0.54	-0.03
		O-Ca-N	85.80	15.78	5.93
		Ca-O	2.51	-0.10	0.39
CaC10N2H12O8	Ca(++)(Edta)	Ca-N	2.55	-0.02	-0.13	m
		Ca-O	2.55	-0.03	-0.13
CaC10N4H14O8	Ca(II)O6N2 (LINYAI)	Ca-O	2.46	-0.37	-0.14	jj
		Ca-N	2.61	-0.11	-0.31
		O-Ca-N	64.15	7.32	7.37
		Ca-O	2.51	0.01	-0.06
CaC4N2H12O10	Ca(II)O8 (GEBPAE)	Ca-O	2.44	-0.30	-0.16	jj
		Ca-O	2.51	0.03	-0.08
		O-Ca-O	104.19	14.23	12.05
CaC6H3O12	Calcium hydrogen trisoxalate	Ca-O	2.29	-0.19	-0.04	m
		Ca-O	2.52	-0.28	-0.17
CaC16N2H32O12	Ca(II)O10 (DUJJOH)	Ca-O	2.58	-0.36	-0.23	jj
		Ca-O	2.72	-0.28	-0.27
		O-Ca-O	68.88	14.97	7.14
		Ca-N	3.00	-0.33	-0.28
CaC10H20O14	Ca(II)O8 (CAARAB)	Ca-O	2.47	-0.23	-0.10	jj
		O-Ca-O	65.17	10.10	2.19
CaF	Calcium monofluoride	Ca-F	1.95	-0.10	0.01	ccccc
CaH10O5F	Ca(++)(H2O)5.F	Ca-O	2.45	-0.07	-0.06	m
		Ca-F	2.10	-0.20	-0.10
CaF2	Calcium difluoride	Ca-F	1.98	-0.11	0.00	ddddd
CaS	Calcium sulfide	Ca-S	2.32	-0.16	-0.08	a
CaH4SO6	CaSO4.(H2O)2	Ca-S	2.59	-0.19	0.01	m
CaH4S2	Ca(++)(H2S)2	Ca-S	2.85	-0.40	1.35	m
CaC22N6H18S2O	Ca(II)N6O (BUKZUC)	Ca-N	2.40	-0.04	-0.34	jj
		Ca-O	2.43	0.11	0.02
		O-Ca-N	87.24	-12.76	5.77
		Ca-N	2.54	0.07	-0.24
CaCl	Calcium monochloride	Ca-Cl	2.44	0.01	0.05	eeeee
CaH10ClO5	Ca(++)(H2O)5.Cl	Ca-O	2.43	-0.07	-0.04	m
		Ca-Cl	2.56	-0.07	0.05
CaCl2	Calcium dichloride	Ca-Cl	2.48	-0.08	0.00	iiii
CaH4Cl4O2	Ca(II)Cl4O2(2-) (DILXOL)	Ca-Cl	2.75	-0.11	-0.10	jj
		Cl-Ca-Cl	97.22	40.50	29.32
		Ca-O	2.33	0.21	0.04
Ca2C12H28Cl2O1	Ca(II)2O12Cl2(2+) (NADQEP)	Ca-Ca	4.31	-0.65	-0.35	jj
		Ca-O	2.49	-0.25	-0.11
		O-Ca-Ca	32.07	2.79	3.10
		Ca-Cl	2.73	-0.01	0.18
		Ca-O	2.38	0.02	-0.02
ScC3H9	Trimethyl scandium	Sc-C	2.20	0.05	0.03	m
ScC15H15	Tricyclopentadienyl scandium	Sc-C	2.64	1.07	-0.07	m
ScC21H33	Sc(III)Cp2Me (FEDSUC)	Sc-C(C4)	2.48	0.47	0.04	jj
		Sc-C(H3)	2.24	0.00	0.01
		C-Sc-C	126.33	-11.58	-2.76
ScC25H41	Sc(III)C11 (BEBRUW)	Sc-C(C4)	2.50	1.12	0.05	jj
		Sc-C(C)	2.29	-0.02	-0.01
		C-Sc-C	89.66	-10.37	6.48
ScC37N4H47	Sc(III)N4C (LAXCES)	Sc-N	2.15	0.05	0.00	jj
		N-Sc-N'	84.85	0.02	2.27
		Sc-C(H3)	2.25	0.02	-0.02
		C-Sc-N	107.55	2.93	-2.90
ScC41N4H49	Sc(III)N4Cp (SIMFAV)	Sc-N	2.18	0.01	-0.01	jj
		N-Sc-N'	82.14	2.16	2.00
		Sc-C(C4)	2.48	-0.12	0.09
ScN6H18	Sc(II)(NH3)6	Sc-N	2.42	0.03	-0.12	m
ScC6N6	Sc(III)(CN)6	Sc-C	2.39	0.05	-0.10	m
ScO	Scandium monoxide	Sc-O	1.67	-0.01	-0.01	fffff
ScH12O6	Sc(III)(H2O)6	Sc-O	2.15	0.12	0.02	m
ScH12O6	Sc(II)(H2O)6	Sc-O	2.28	0.21	-0.21	m
ScC15H21O6	Sc(III)(Acac)3 (ACACSC)	Sc-O	2.08	0.05	0.03	jj
		O-Sc-O	81.52	3.44	7.11
ScC28H21O8	Sc(III)O6 (HTROPS01)	Sc-O(H)	2.26	1.23	0.11	jj
		Sc-O(C)	2.21	0.80	0.05
		O-Sc-O	67.78	-19.74	2.88
		Sc-O'	2.17	-0.04	-0.01
ScC4N8H12O8	Sc(III)O4N4(-) (HYZCSC)	Sc-O	2.17	-0.02	0.02	jj
		Sc-N	2.34	0.16	-0.06
		O-Sc-N	68.82	0.19	5.48
ScH18O9	Sc(III)O6(3+) (NINMIG)	Sc-O(3)	2.49	1.27	1.44	jj
		Sc-O'(6)	2.17	0.14	0.04
		O-Sc-O	136.83	34.32	35.85
ScC15N6H11O9	Sc(III)O6N3 (DITFOB)	Sc-N	2.31	0.13	-0.04	jj
		Sc-N'	2.27	0.17	-0.02
		N-Sc-N'	70.07	-2.69	2.23
		Sc-O	2.48	0.61	-0.16
ScC10N2H16O10	Sc(III)(EDTA)(-) (BEQNEQ)	Sc-O(C)	2.15	-0.02	0.02	jj
		Sc-O(H2)	2.25	0.36	0.00
		O-Sc-O	76.54	-12.31	-5.92
		Sc-N	2.46	0.11	-0.15
		N-Sc-O	76.44	-5.97	0.01
ScN3H4O11	Sc(III)O8 (SEZFOS)	Sc-O(NO2)	2.25	0.62	0.00	jj
		Sc-O(H2)	2.14	0.16	0.06
		O-Sc-O	78.42	-23.89	-10.28
ScN3H6O12	Sc(III)O9 (JAKVOG)	Sc-O(NO2)	2.30	0.04	-0.06	jj
		Sc-O(H2)	2.23	-0.17	0.01
		O-Sc-O	123.08	-30.34	1.92
ScC12N6H12O18	Sc(III)O6(+) (YECNEZ)	Sc-O(C)	2.02	0.06	0.11	jj
		Sc-O(H2)	2.12	0.12	0.10
		O-Sc-O	88.24	-8.97	-18.67
ScF	Scandium(I) fluoride	Sc-F	1.82	0.22	-0.03	m
ScOF	Scandium(III) oxide fluoride	Sc=O	1.70	-0.03	-0.02	m
		Sc-F	1.90	0.11	-0.04
		O=Sc-F	117.28	62.92	-8.34
ScF3	Scandium(III) trifluoride	Sc-F	1.85	0.16	0.01	m
ScC2H7S	Dimethyl scandium(III) thiol	Sc-S	2.43	0.00	2.08	m
ScC6N6S6	Sc(III)N6(3-) (BUQMOP)	Sc-N	2.19	0.08	0.03	jj
ScCl	Scandium(I) chloride	Sc-Cl	2.25	0.18	-0.04	m
ScClO	Scandium(III) oxide chloride	Sc=O	1.69	-0.03	-0.02	m
		Sc-Cl	2.36	-0.02	-0.02
		O=Sc-Cl	120.90	59.13	-12.52
ScC12NH23ClO5	Sc(III)ClO5N(2+) (TUVXOX)	Sc-Cl	2.36	0.05	0.03	jj
		Sc-O	2.13	0.17	0.13
		O-Sc-Cl	93.77	0.33	6.10
		Sc-N	2.27	-0.05	-0.03
ScC10H20Cl2O5	Sc(III)O5Cl2(+) (WATJAC)	Sc-Cl	2.43	-0.04	-0.01	jj
		Sc-O	89.87	-3.83	-9.02
		O-Sc-Cl	-180.00	4.49	0.70
ScCl3	Scandium(III) trichloride	Sc-Cl	2.29	0.07	0.05	m
ScC9N3H21Cl3	Sc(III)N3Cl3 (NEZWEU)	Sc-Cl	2.41	0.04	0.06	jj
		Cl-Sc-Cl	98.47	8.61	6.06
		Sc-N	2.34	0.09	-0.03
		N-Sc-Cl	164.44	-9.20	-4.13
ScC6NH13Cl3O2	Sc(III)NCl3O2 (CORLAW)	Sc-Cl	2.39	0.05	0.03	jj
		Cl-Sc-Cl	96.87	12.35	9.80
		Sc-O	2.21	0.32	0.10
		Cl-Sc-O	161.58	-9.95	0.81
ScH6Cl3O3	Sc(III)Cl3O3 (TUVYAK)	Sc-Cl	2.44	-0.03	-0.03	jj
		Cl-Sc-Cl	91.86	19.14	21.67
		Sc-O	2.18	0.21	0.00
		O-Sc-Cl	88.14	-14.80	-9.19
ScC6H14Cl3O3	Sc(III)O3Cl3 (CORNIG)	Sc-Cl	2.37	0.04	0.04	jj
		Cl-Sc-Cl	95.20	17.08	10.33
		Sc-O	2.24	0.43	0.10
		O-Sc-Cl	88.81	-10.25	3.03
		Sc-O'	2.17	0.25	0.10
Sc2	Scandium, dimer	Sc-Sc	2.31	0.71	0.06	m
Sc2C42H60	Sc(III)2Cp4C2 (SIZNIY)	Sc-C(C-Sc)	2.19	0.03	-0.03	jj
		Sc-C(C4)	2.48	0.46	0.06
Sc2N4H10O18	Sc(III)2O14 (TUVYEO)	Sc-Sc	3.33	0.23	0.50	jj
		Sc-O(NO2)	2.35	-0.04	-0.10
		O-Sc-Sc	114.75	2.83	7.63
		Sc-O(H2O)	2.15	0.44	0.12
		Sc-O(H)	2.04	0.14	0.12
Sc2F4	Sc2F4	Sc-Sc	3.25	-0.21	0.06	m
		Sc-F	1.85	0.15	-0.03
		Sc-Sc-F	114.57	0.59	-6.40
Sc2C20H20Cl2	Sc(III)2Cp4Cl2 (DCCPSC)	Sc-Sc	3.92	0.33	0.05	jj
		Sc-Cl	2.56	0.08	0.02
		Cl-Sc-Sc	40.21	-3.98	-0.38
		Sc-C	2.46	-0.18	0.10
Sc3C30H30F3	Sc(III)3Cp6F3 (DOFGAG)	Sc-Sc	3.98	0.28	0.00	jj
		Sc-F	2.04	0.15	0.00
		F-Sc-Sc	13.25	0.09	-0.44
		Sc-C	2.42	-0.13	0.12
TiH4	TiH4	Ti-H	1.73	0.01	-0.37	m
TiC20H16	Ti(IV)C14 (LIKRAY)	Ti-C(Cp)	2.37	0.05	0.12	jj
TiC24H38	Ti(IV)C13 (KORFIG)	Ti-C(H2)	2.14	0.00	-0.02	jj
		Ti-C(C2)	2.07	0.08	0.07
		C-Ti-C	75.19	2.34	4.77
		Ti-C(Cp)	2.46	-0.01	0.10
TiN4H8	Ti(NH2)4	Ti-N	1.91	0.01	-0.01	ggggg
TiC4N4H16	Ti(NHMe)4	Ti-N	1.92	0.00	-0.03	hhhhh
TiN6H18	Ti(II)(NH3)6	Ti-N	2.30	0.04	0.07	m
TiH12O6	Ti(II)(H2O)6	Ti-O	2.16	0.05	0.06	m
		Ti-O'	2.27	-0.09	-0.05
TiF	Titanium(I) fluoride	Ti-F	1.80	-0.10	-0.03	m
TiOF2	Titanium(IV) oxide difluoride	Ti-F	1.80	-0.09	0.01	m
		Ti=O	1.62	0.07	0.00
TiH8O4F2	Ti(III)F2(H2O)4 (+) (SIXXAY)	Ti-F	1.83	-0.10	-0.01	jj
		Ti-O	2.09	0.15	0.13
TiF4	TiF4	Ti-F	1.80	-0.09	0.00	a
TiF6	Ti(IV)F6(2-) (KOYXOL)	Ti-F	1.90	-0.07	0.01	jj
TiF6	Titanium(IV) hexafluoride	Ti-F	1.92	-0.09	0.00	hhhhh
TiSi4C16N4H44	Ti(IV)N4 (VIRLAJ)	Ti-Si	3.31	0.08	-0.26	jj
		Si-Ti-Si	137.45	-6.53	2.67
		Ti-N	1.91	-0.01	0.12
		N-Ti-N	91.63	1.26	-11.32
TiCl	Titanium(I) chloride	Ti-Cl	2.21	-0.10	-0.12	m
TiC13H11Cl	Ti(IV)ClC14 (RIRWUK)	Ti-Cl	2.51	-0.28	-0.31	jj
		To-C(Cp)	2.39	0.00	0.02
		C-Ti-C	79.43	4.91	23.49
		Ti-C(C6)	2.49	0.67	0.19
TiN3H6Cl	TiCl(NH2)3	Ti-Cl	2.26	-0.02	0.03	ggggg
		Ti-N	1.89	0.01	-0.03
		Cl-Ti-N	111.85	0.44	-7.06
TiC13PH19Cl	Ti(III)Cp2ClP (DEWXEI)	Ti-Cl	2.48	-0.10	-0.07	jj
		Ti-P	2.60	0.03	0.00
		P-Ti-Cl	80.44	-0.82	10.00
		Ti-C	1.84	0.02	0.06
TiC6H9S6Cl	Ti(IV)S6Cl (CSACTI)	Ti-Cl	2.25	-0.04	-0.05	jj
		Ti-S	2.57	-0.06	0.02
		Cl-Ti-S	97.97	2.39	1.05
TiC10H10Cl2	Bicyclopentadienyl titanium dich	Ti-Cl	2.36	-0.06	-0.06	m
		Ti-C	2.45	-0.04	0.04
TiC10H10Cl2	Ti(IV)Cp2Cl2 (CDCPTI)	Ti-Cl	2.35	-0.06	-0.05	jj
		Cl-Ti-Cl	95.66	-1.74	5.68
		Ti-C	2.39	-0.02	0.03
TiC14H18Cl2	Ti(IV)Cl2Cp2 (BOZPIP)	Ti-Cl	2.37	-0.07	-0.06	jj
		Ti-C	2.42	-0.01	0.07
		Cl-Ti-Cl	93.33	0.47	7.31
TiN2H4Cl2	TiCl2(NH2)2	Ti-N	1.87	0.01	0.00	ggggg
		Ti-Cl	2.23	0.00	-0.01
		N-Ti-Cl	109.00	1.37	0.07
TiCl2O	Titanium(IV) oxide dichloride	Ti-Cl	2.23	-0.06	-0.04	m
		Ti=O	1.62	0.08	-0.01
TiC16N2H14Cl2O	Ti(IV)Cl2O2N2 (CESALT)	Ti-Cl	2.35	-0.07	-0.03	jj
		Ti-N	2.14	0.02	0.15
		N-Ti-Cl	85.62	2.56	0.59
		Ti-O	1.83	0.10	0.06
		O-Ti-Cl	90.14	0.59	1.76
TiCH3Cl3	Methyl titanium(IV) trichloride	Ti-C	2.04	0.05	-0.08	m
		Ti-Cl	2.21	-0.03	-0.04
TiC5H5Cl3	TiCpCl3 (CEHPIO)	Ti-Cl	2.20	0.01	0.00	jj
		Cl-Ti-Cl	102.20	-1.39	2.16
		Ti-C	2.33	0.02	0.12
TiNH2Cl3	TiCl3NH2	Ti-N	1.85	0.02	0.02	ggggg
		Ti-Cl	2.21	0.03	0.02
		Ti-Cl	2.19	0.00	-0.02
		N-Ti-Cl	107.24	18.13	17.93
TiC15N3H19Cl3	Ti(III)N3Cl3 (CPMATI)	Ti-Cl	2.29	-0.06	-0.07	jj
		Cl-Ti-Cl	85.81	6.90	9.72
		Ti-N	2.27	-0.02	-0.01
		N-Ti-Cl	107.64	-3.42	-1.36
		Ti-N'	2.21	0.10	0.23
TiC6H14Cl3O3	Ti(III)Cl3O3 (TCXNTI)	Ti-Cl	2.34	-0.13	-0.13	jj
		Ti-Cl'	2.33	-0.05	-0.09
		Cl-Ti-Cl'	98.05	16.28	15.90
		Ti-O	2.12	0.22	0.26
TiC8PH14Cl3	Ti(IV)Cl3PCp (LEFCUU)	Ti-Cl	2.33	-0.06	-0.08	jj
		Cl-Ti-Cl	87.19	-1.23	0.34
		Ti-P	2.60	0.05	0.05
		Ti-C	2.34	0.04	0.12
TiC8P2H21Cl3	Ti(IV)CHClP (BIXFUJ10)	Ti-Cl	2.41	-0.07	-0.02	jj
		Ti-Cl'	2.31	-0.04	0.06
		Ti-P	156.77	4.20	4.98
		P-Ti-Cl	91.31	-7.52	-2.69
		Ti-C	128.34	-6.18	-3.72
TiCl4	Titanium tetrachloride	Ti-Cl	2.18	0.01	-0.01	a
TiC5H5Cl4	Ti(IV)Cl4Cp(-) (ICESEO)	Ti-Cl	2.35	0.00	0.00	jj
		Cl-Ti-Cl	83.98	-0.66	0.44
		Ti-C	2.35	0.05	0.12
TiNH3Cl4	TiCl4(NH3)	Ti-Cl(ax)	2.21	-0.01	-0.04	ggggg
		Ti-Cl	2.22	0.01	0.01
		Ti-N	2.29	0.10	0.13
TiN2H6Cl4	TiCl4(NH3)2 trans	Ti-N	2.21	0.08	0.11	ggggg
		Ti-Cl	2.30	-0.03	-0.02
TiC4N2H6Cl4	Ti(IV)Cl4N2 (DIFWAQ)	Ti-Cl	2.28	0.03	0.06	jj
		Cl-Ti-Cl	165.00	-4.28	-17.68
		Ti-Cl'	2.21	0.03	0.01
		Cl'-Ti-Cl	95.25	0.84	4.83
		Ti-N	2.25	-0.16	-0.01
TiC10N2H10Cl4	Ti(IV)Cl4N2 (GAMGAC)	Ti-Cl	2.29	-0.01	0.00	jj
		Ti-N	2.20	-0.02	0.05
TiC4H10Cl4O2	Ti(IV)Cl4O2 (BOMFAK)	Ti-Cl	2.23	0.00	-0.03	jj
		Cl-Ti-Cl	93.48	4.46	8.31
		Ti-O	2.17	0.15	0.29
TiSCl4	Ti(IV)Cl4S(=) (GERHAM)	Ti-Cl	2.37	0.01	0.03	jj
		Ti-S	2.11	0.07	0.09
		Cl-Ti-S	105.19	1.19	2.70
TiCl6	Ti(IV)Cl6(2-) (BARMAJ)	Ti-Cl	2.33	0.02	0.06	jj
TiAl2C6H6Cl8	Ti(II)(C6H6)Cl4 (BELYIA01)	Ti-Al	3.43	-0.04	0.02	jj
Ti2	Titanium, dimer	Ti-Ti	1.97	1.05	0.18	rrr
Ti2C10H10Cl4O	Ti(IV)2OCl4Cp2 (CYTIDC)	Ti-O	1.73	0.14	0.12	jj
		Ti-Cl	2.28	-0.06	-0.08
		O-Ti-Cl	104.04	-3.09	0.37
		Ti-C	2.26	0.08	0.20
Ti2C8H20Cl4O4	Cl2(C2H5O)Ti-(C2H5O)2-TiCl2(C2H5	Ti-O(ter)	1.77	0.05	0.01	ppp
		Ti-O(Br)	1.96	0.16	0.08
		Ti-Cl	2.20	0.05	0.05
Ti2C10H20Cl6O6	Ti(IV)2O6Cl6 (YARSOZ) r	Ti-Ti	3.69	0.11	0.06	jj
		Ti-Cl	2.44	-0.16	-0.06
		Ti-Cl	2.33	0.02	0.05
		Cl-Ti-Ti	89.74	-2.93	-8.53
		Ti-Cl	174.90	3.47	3.10
		Ti-O	177.03	0.55	-0.80
Ti2C12P4H36Cl6	Ti(III)2Cl6(PMe3)3 (LETMIG)	Ti-Ti	3.74	-0.30	-0.35	jj
		Ti-Cl(br)	2.46	-0.01	-0.07
		Cl-Ti-Ti	41.54	2.35	8.97
		Ti-Cl(t)	2.31	-0.03	0.10
		Cl-Ti-Ti	96.23	0.79	1.11
		Ti-Cl(t')	2.32	-0.11	-0.05
		Ti-Cl(t')	2.60	0.02	0.07
		Ti-P	2.67	-0.05	0.00
Ti2C4N2H6Cl8	Ti(IV)2Cl9(MeCN)2 (MALYAZ) r	Ti-Cl	2.48	0.00	0.08	jj
		Ti-Cl(t)	2.21	0.02	0.00
		Cl-Ti-Cl	90.12	-0.56	-4.24
		Ti-N	2.19	-0.13	-0.02
Ti2C8H16Cl8O2	Ti(IV)2Cl8O2 (GEXSAD)	Ti-Cl(br)	2.52	-0.06	0.04	jj
		Ti-Cl(t)	2.21	0.02	0.03
		Cl-Ti-Cl	169.91	-0.60	-7.68
		Ti-O	2.23	0.02	-0.02
Ti2C2N2H6Cl8O4	Ti(IV)2Cl8O2 (CLNMTI)	Ti-Cl(t)	2.20	0.06	0.03	jj
		Ti-Cl(t')	2.20	0.03	0.02
		Cl-Ti-Cl	98.22	0.51	7.88
		Ti-Cl(br)	2.47	-0.02	0.06
		Ti-O	2.20	0.00	0.08
Ti2Cl9	Ti2Cl9, anion	Ti-Cl(br)	2.49	0.01	0.06	ppp
		Ti-Cl(ter)	2.23	0.01	0.01
VC10H10	Bicyclopentadienyl vanadium	V-C	2.28	0.01	0.07	g
VC10H10	V(Cp)2 (CPNDYV)	V-C	2.24	0.07	0.12	jj
VC12H12	VC12 (CPLHLV01)	V-C(cp)	2.25	0.02	0.11	jj
		V-C(C6)	2.18	0.00	0.18
VC14H22	VC10 (COGXOL)	V-C1	2.20	-0.01	0.11	jj
		V-C2	2.24	0.00	0.23
		C-V-C	161.98	-9.37	15.20
		V-C3	2.24	-0.04	0.13
VC5N5	Vanadium(V) pentacyanide	V-C	1.97	0.01	0.08	m
VN6H18	V(II)(NH3)6	V-N	2.27	0.16	0.00	m
VC12N6H18	V(II)N6(2+) (BEQQIX)	V-N	2.11	0.02	-0.03	jj
		N-C	1.12	0.05	0.04
		C-C	1.45	-0.02	-0.02
VC30N6H24	V(0)N6 (DPYRDV)	V-N	2.10	0.05	-0.03	jj
		V-N	2.10	0.07	0.05
		V-N	2.10	0.08	0.03
		V-N	2.10	0.07	0.03
		V-N	2.10	0.07	0.04
		N-V-N	79.81	-2.86	-0.09
		V-N	2.10	0.05	-0.04
VO	Vanadium(II) oxide	V-O	1.59	0.02	-0.04	cccc
VC11H12O	VC11O (BEYRIG)	V-O	1.96	-0.03	-0.30	jj
		V-C(cp)	2.26	-0.01	0.18
		V-C(O)	2.09	0.13	0.88
		O-V-C	38.86	-2.72	-38.85
VC32N4H34O	V(IV)ON4 (CAKMAC10)	V=O	1.58	0.00	-0.01	jj
		V-N	2.03	0.00	0.00
		O-V-N	105.95	-2.66	-0.97
VO2	Vanadium(IV) oxide	V-O	1.59	-0.01	-0.02	iiiii
		O-V-O	110.00	4.58	5.56
VC12H10O2	VC12(+) (CCPZRB)	V-C	1.95	0.10	0.11	jj
		C-O	1.15	-0.01	-0.01
		V-C(cp)	2.24	0.00	0.08
VCH5O3	Methyl vanadium(V) oxide dihydro	V-C	2.03	0.00	0.07	m
		V=O	1.59	-0.02	-0.01
		V-O	1.79	-0.01	-0.05
VC14H14O4	VC10(+) (BOBHIJ)	V-C	1.93	0.05	0.13	jj
		C-O	1.18	-0.03	-0.03
		V-C(C6)	111.63	6.43	4.22
VC18N2H12O4	V(V)O4N2(-) (BALLIJ)	V=O	1.64	-0.06	-0.03	jj
		V-O	1.97	0.16	0.16
		O=V-O	95.72	2.62	2.87
		V-N	2.31	0.05	0.10
		O=V-N	162.96	-2.76	-1.15
VC10H14O5	V(IV)O5 (ACACVO)	V-O	1.56	0.01	0.03	jj
		V-O(C)	1.97	-0.01	0.06
		O-V-O	104.53	-0.19	1.35
VC12H8O5	V(IV)O6(2-) (BOBWOE)	V-O	1.96	0.03	0.13	jj
		O-V-O	83.04	1.05	-6.18
		V=O	1.61	-0.04	-0.02
		O-V=O	104.01	3.90	5.17
VC15NH19O5	V(IV)O5N (CUCWUS)	V=O	1.57	0.00	0.01	jj
		V-O	2.01	0.00	-0.15
		O=V-O	98.24	2.32	6.34
		V-N	2.48	-0.26	-0.04
VC14N3H13O5	V(IV)O3N3 (CAGSAE)	V-O	1.59	-0.04	-0.03	jj
		V-O(C)	1.99	-0.12	-0.09
		O-V-O	101.11	2.55	0.42
		V-N	2.33	0.13	0.23
		V-N'	2.11	0.06	0.01
VH10O6	VO(H2O)5	V=O	1.59	0.01	-0.05	ppp
		V-O(eq)	2.02	0.13	0.18
		V-O(ax)	2.22	0.03	0.20
VH12O6	V(III)O6(3+) (COLNUM)	V-O	1.99	0.19	0.20	jj
VH12O6	V(II)(H2O)6	V-O	2.16	0.22	0.06	m
VC6O6	Vanadium hexacarbonyl	V-C	2.01	-0.17	-0.01	jjjjj
VC6O6	V(CO)6(-) (BOBHIJ)	V-C	1.93	-0.06	0.02	jj
		C-O	1.14	0.03	0.02
VC6H18O6	V(II)O6(2+) (DATBUV)	V-O	2.13	-0.03	0.06	jj
		O-C	1.44	-0.12	-0.09
		C-O-V	129.50	32.43	-7.18
VC18H12O6	V(IV)O6(2-) (BOBWEU)	V-O	1.92	0.02	0.01	jj
		O-V-O	80.54	4.06	-3.02
VC10N2H12O8	Vanadium(III) EDTA	V-N	2.19	0.07	0.07	m
		N-V-N	87.25	-7.73	-2.41
		V-O	2.03	-0.18	-0.03
VC4O10	V(V)O6(3-) (AOXOVA)	V=O	1.65	-0.05	-0.03	jj
		O=V=O	103.83	16.23	7.85
		V-O	1.99	-0.08	-0.08
		O-V=O	95.34	9.68	12.95
VC4H2O10	V(IV)O6(2-) (AOXVAN10)	V-O	2.00	-0.02	0.00	jj
		O-V-O	81.29	0.96	-5.53
		V=O	1.59	0.01	0.00
		V-O(H2)	2.03	0.99	1.16
VC4H4O10	V(III)O6(-) (DABKEW)	V-O(H2)	1.97	0.98	1.47	jj
		V-O(C2O3)	2.00	-0.10	0.00
		O-V-O	90.15	2.08	14.90
VC6H6O10	V(IV)O5(2-) (AJUJEU)	V-O	2.01	-0.02	0.04	jj
		O-V-O	88.44	-6.53	3.88
		V=O	1.60	0.00	0.00
		V-O(H2)	2.23	1.22	1.32
VF	Vanadium(I) fluoride	V-F	1.76	-0.03	-0.10	m
VO2F	Vanadium(V) fluoride dioxide	V-F	1.77	-0.04	-0.04	m
		V=O	1.61	-0.06	-0.03
VF3	Vanadium(III) fluoride	V-F	1.75	0.03	-0.05	gggg
		F-V-F	120.00	21.41	0.03
VOF3	Vanadium(V) oxyfluoride	V-O	1.57	-0.02	-0.01	g
		V-F	1.73	0.00	0.01
		O-V-F	107.50	4.69	2.09
VF5	Vanadium pentafluoride	V-F(ax)	1.73	0.02	0.01	cccc
		V-F(eq)	1.71	0.03	0.03
VF6	Vanadium(V) hexafluoride	V-F	1.81	-0.03	-0.01	hhhhh
VC12P2H24	V(II)CpCP2 (DACFUI)	V-P	2.46	0.02	0.00	jj
		P-V-P	81.10	2.90	1.70
		V-C(H3)	2.22	-0.23	-0.06
		V-C(C4)	2.30	0.03	0.05
VS	Vanadium sulfide, cation	V-S	2.03	-0.07	-0.04	kkkkk
VC12N2H18SO2	V(IV)O3N2 (BAWBUW)	V-S	2.07	-0.07	0.06	jj
		V-O	1.95	-0.06	-0.22
		S-V-O	109.63	-3.73	-3.90
		V-N	2.03	0.09	0.13
VC10H11SO3	VC8S (CUDNIY)	V-S	2.47	-0.33	-0.19	jj
		V-C(O)	1.88	0.00	0.12
		V-C(Cp)	2.23	-0.08	0.11
VC20N4H16SO5	V(IV)O2N3 (ASAVAR)	V-O	1.58	-0.01	0.00	jj
		V-O'	1.96	-0.24	-0.26
		O-V-O'	105.02	-0.66	0.69
		V-N	2.10	0.03	-0.04
VPNH5S	Vanadium PH2 SH NH2	V-P	2.45	-0.08	0.01	hhhhh
		V-N	1.85	-0.04	-0.07
		V-S	2.28	-0.29	-0.06
VC4H8S4O	V(IV)S4O(2-) (CAVWAX)	V=O	1.63	-0.05	-0.05	jj
		V-S	2.38	-0.08	0.04
		O=V-S	104.00	1.08	-1.25
VC4H8S5	V(IV)S5 (CUSPOV)	V-S	2.35	-0.19	-0.06	jj
		S-V-S	85.84	5.91	2.42
		V=S	2.10	0.11	0.26
VC9H15S6O4	V(V)S6O (BIRYOO10)	V-S	2.47	-0.08	-0.04	jj
		S-V-S	69.06	9.49	4.34
		V-S	2.62	-0.23	-0.02
		V=O	1.58	0.01	-0.04
VCl	Vanadium(I) chloride	V-Cl	2.17	0.00	-0.16	m
VC10H10Cl	VCp2Cl (DCPVCL)	V-Cl	2.39	-0.24	-0.16	jj
		V-C	2.27	0.00	0.12
VClO2	Vanadium(V) chloride dioxide	V-Cl	2.19	0.00	-0.01	m
		V=O	1.60	-0.05	-0.04
VC11P2H23Cl2	VC5Cl2P2 (CECKIE)	V-Cl	2.40	-0.09	0.17	jj
		Cl-V-Cl	126.06	20.96	34.58
		V-P	2.51	0.02	-0.02
		V-C	2.31	-0.02	0.06
VC12P4H32Cl2	V(II)P4Cl2 (DAJDOH)	V-Cl	2.44	-0.27	0.23	jj
		V-P	2.50	0.01	-0.02
		Cl-V-P	88.17	0.59	1.15
VCl3	Vanadium(III) trichloride	V-Cl	2.15	-0.05	-0.03	m
VCl3O	Vanadium(V) oxychloride	V-O	1.57	-0.02	-0.02	g
		V-Cl	2.14	0.05	0.02
		O-V-Cl	111.30	4.52	-3.14
VC20N2H24Cl3O	V(III)ON2Cl3 (AFUGAJ)	V-Cl	2.32	-0.09	-0.01	jj
		Cl-V-Cl	170.85	1.95	-6.30
		V-O	2.12	0.03	0.10
		V-N	2.13	-0.04	-0.03
VCl4	Vanadium(IV) chloride	V-Cl	2.14	0.02	0.02	qqq
VCl4O	Vanadium(V) oxide tetrachloride,	V-O	1.56	0.02	-0.01	lllll
		V-Cl	2.26	0.05	0.06
		O-V-Cl	103.30	3.44	1.55
VCl5	Vanadium(V) pentachloride	V-Cl(eq)	2.19	0.03	-0.02	m
		V-Cl(ax)	2.26	0.00	-0.02
VCl6	Vanadium(V) hexachloride	V-Cl	2.33	-0.04	-0.04	hhhhh
V2	Vanadium, dimer	V-V	1.77	6.28	-0.07	mmmmm
V2C16H16	V2C16 (CAMXAP)	V-C(C5)	2.23	-0.06	0.07	jj
		V-C(C4)	2.26	-0.08	0.09
V2C12H20O8	V(IV)2O6 (BIWDIU)	V-O	1.59	-0.01	0.00	jj
		V-O(C5)	1.97	0.02	-0.12
		O-V-O	108.13	-4.28	0.89
		V-O(C)	1.95	-0.04	0.12
V2C22N4H20O8	V(V)2O8N4 (CEKHUV)	V-O(br)	2.20	-0.33	-0.21	jj
		O-V-O	73.38	-4.38	-13.03
		V-N	2.13	0.13	0.02
		V-O(t)	1.62	-0.04	0.00
V2C14H26O10	V(V)2O10 (BAFNEB)	V=O	1.60	0.00	-0.01	jj
		V-O	2.02	0.08	0.05
		O-V-O	97.83	1.37	8.47
		V-O(Me)	1.78	0.02	-0.03
		V-O(br)	1.87	0.17	-0.15
V2H4O4F6	V(IV)2F6O4(2-) (BAHLUR)	V-F(br)	1.96	-0.04	-0.16	jj
		V-F(t)	1.89	-0.13	-0.02
		V-O	1.61	-0.01	0.00
		V-O(H2)	2.07	1.93	3.47
V2C18H10O8F12	V2C10O8 (CPVFAC)	V-V	3.71	0.24	0.91	jj
		V-O	2.31	-0.15	4.17
		O-V-V	70.82	-7.93	-33.33
		V-C	2.39	-0.10	0.04
V2C28H24S8Cl2	V(III)2S8Cl2 (ALACIZ)	V-V	3.18	0.01	-0.11	jj
		V-S(br)	2.58	-0.26	-0.12
		V-V-S	84.73	45.14	3.70
		V-Cl	2.24	0.04	0.03
		Cl-V-V	93.67	-0.65	18.96
		V-S'	2.42	-0.20	-0.34
V2Cl4	Vanadium(II) chloride, dimer	V-Cl(t)	2.17	-0.01	-0.09	gggg
		V-Cl(b)	2.34	-0.05	0.12
		Cl(b)-V-Cl(b	98.10	-1.68	-23.51
V2Cl6	V2Cl6	V-V	3.48	-0.44	0.12	m
		V-Cl(br)	2.33	-0.08	0.02
		V-Cl(ter)	2.16	-0.08	-0.01
V2Cl9	V(IV)2Cl9(-) (DOTPAD)	V-Cl(t)	2.19	0.03	0.06	jj
		Cl-V-Cl	96.58	-1.14	5.63
		V-Cl(br)	2.46	-0.04	0.06
CrC6H18	Cr(III)C6(3-) (MCRLDX)	Cr-C	2.30	-0.12	-0.19	jj
CrN6H18	Cr(II)(NH3)6	Cr-N	2.21	0.04	-0.08	m
CrC12N6H30	Cr(III)N6 (SUKFEJ)	Cr-N	2.09	0.03	0.00	jj
		N-Cr-N	82.85	1.95	3.01
CrC6N15H18	Cr(III)N6(0) (BGUCRM)	Cr-N	3.02	-0.02	-0.08	jj
CrC2H6O2	Dimethyl chromium(VI) dioxide	Cr-C	1.98	0.10	0.01	m
		Cr=O	1.59	-0.01	-0.01
		O=Cr-C	107.94	-5.43	-3.44
CrO3	Chromium(VI) trioxide	Cr-O	1.63	-0.04	-0.02	a
CrC8H5O3	Cyclobutadiene chromium tricarbo	Cr-C(C=O)	1.86	0.08	0.02	m
		C-O	1.15	0.01	0.01
		Cr-C(C4H4)	2.23	0.13	0.03
CrC9H6O3	(C6H6)Cr(CO)3	Cr-Bz	1.69	0.16	0.06	nnnnn
		Cr-C	90.00	3.97	1.87
CrO4	Chromate ion	Cr-O	1.66	-0.01	0.01	ppp
CrN4O4	Cr(NO)4	Cr-N	1.75	-0.05	-0.06	m
		N-O	1.18	0.01	-0.01
CrH12O6	Cr(III)(H2O)6 (3+) (TAPBUH)	Cr-O	1.96	0.06	0.10	jj
CrH12O6	Cr(II)(H2O)6	Cr-O	2.11	0.03	0.03	m
CrC6O6	Chromium hexacarbonyl	Cr-C	1.92	0.09	-0.01	ooooo
CrC10H18O6	Cr(III)O3(1+) (BAPWIZ)	Cr-O	1.94	-0.05	-0.01	m
CrC14H14O6	Cr(III)O6(1+) (ATOLAW)	Cr-O(=C)	1.96	-0.01	0.03	jj
		Cr-O(-C)	1.97	-0.08	-0.03
		O-Cr-O	92.30	-7.86	-1.72
		Cr-O(H2)	2.00	0.07	0.11
CrC15H21O6	Cr(III)O6 (ACACCR)	Cr-O	1.95	0.00	0.05	jj
		O-Cr-O	91.67	-2.69	1.56
CrC10N2H12O8	Chromium(III) EDTA	Cr-N	2.12	0.01	-0.08	m
		N-Cr-N	86.48	-0.56	1.43
		Cr-O	1.94	0.00	0.06
CrC4H4O10	Cr(III)O6 (KOXACR)	Cr-O(-c)	1.92	0.02	0.06	jj
		O-Cr-O	83.42	-5.00	-1.91
		Cr-O(H2)	2.29	-0.07	-0.07
CrC6O12	Cr(III)(ox)3	Cr-O	2.01	-0.02	0.01	m
CrC6O12	Cr(III)O6 (AMOXCR)	Cr-O	2.01	-0.02	0.02	jj
		O-Cr-O	89.67	-4.49	-1.12
CrF	Chromium(I) fluoride	Cr-F	1.77	-0.10	-0.15	m
CrO2F2	Chromium dioxide difluoride	Cr-O	1.57	0.01	0.01	g
		Cr-F	1.72	-0.06	-0.12
		O-Cr-O	107.80	1.51	-1.52
		F-Cr-F	111.90	23.85	11.03
CrC2N2H12O2F2	Cr(III)N2F2O2 (BUTDAV)	Cr-F	1.88	-0.15	-0.18	jj
		Cr-O	2.00	0.11	0.22
		Cr-N	2.04	0.07	0.02
CrC2N2H8F4	CrF4N2 (DIYFEW)	Cr-F	1.89	-0.08	-0.07	jj
		Cr-N	92.14	-5.18	-2.77
CrH2OF5	Cr(III)F5O(2-) (YASHAB)	Cr-F	1.91	-0.15	-0.13	jj
		Cr-O	1.99	1.65	2.21
CrF6	Chromium(IV) hexafluoride	Cr-F	1.72	0.04	0.03	ppp
CrC12P4H34S2	Cr(II)S2P4(0) (JIYDOK)	Cr-S	2.39	-0.24	-0.46	jj
		Cr-P	2.36	0.08	0.05
		S-Cr-P	89.41	-0.42	1.12
CrC4H8S4	Cr(II)S4(2-) (CUWLIP)	Cr-S	2.39	0.02	-0.10	jj
		S-Cr-S	91.68	-1.85	-0.40
CrCl	Chromium(I) chloride	Cr-Cl	2.17	-0.23	-0.20	m
CrC6H3ClO4	Cr(CO)4ClMe (CATYOL)	Cr-Cl	2.44	-0.16	-0.08	jj
		Cr-C(O)	1.93	0.14	0.00
		C-Cr-Cl	86.26	2.59	-3.09
		Cr-CH3	1.71	-0.06	0.01
CrC10H15Cl2O	CrCpCl2O (AFEHIC)	Cr-Cl	2.25	-0.12	-0.20	jj
		Cl-Cr-Cl	96.48	-3.51	-1.81
		Cr-O	1.59	-0.03	-0.03
		Cr-C	2.24	0.11	0.03
CrCl2O2	Chromium(VI) dichloride dioxide	Cr-Cl	2.13	-0.09	-0.19	m
		Cr=O	1.58	0.01	0.01
CrC4N3H13Cl3	CrN3Cl3 (AMZCCR)	Cr-Cl	2.33	-0.12	-0.10	jj
		Cr-N	2.08	0.13	0.04
CrCl4	Cr(II)Cl4 (BAHVIP)	Cr-Cl	2.43	-0.13	-0.04	jj
		Cl-Cr-Cl	105.16	-14.79	-14.61
Cr2	Chromium, dimer	Cr-Cr	1.68	1.08	0.03	mmmmm
Cr2C10N4H12O3	Cr2(Cp)2(NO)3(NH2)	Cr-Cr	2.65	0.30	-0.21	ppp
		Cr-N	1.65	-0.02	-0.02
		N-O	1.20	-0.01	-0.01
		Cr-N	1.94	-0.06	-0.09
		N-O	1.12	0.08	0.08
Cr2C10N4H10O4	(Cp)2Cr2(NO)4	Cr-N(br)	1.90	-0.14	0.05	m
		Cr-N(ter)	1.71	-0.03	0.23
		Cr-C	2.25	0.10	-0.02
Cr2O7	Dichromate ion	Cr-O	1.75	0.02	0.06	ppp
		O-Cr-O	143.00	36.92	36.32
Cr2C10O10	Cr2(CO)10 dianion	Cr-Cr	3.22	-0.27	-0.17	m
Cr2C12H20O12	Cr(II)2O10(0) (ACETCR)	Cr-O	2.02	-0.12	0.06	jj
		Cr-O'	2.31	-0.16	0.19
Cr2Cl9	Cr(III)2Cl9 (ZEBRON)	Cr-Cr	3.15	-0.03	0.18	jj
		Cr-Cl(br)	2.31	-0.04	0.00
		Cr-Cl(t)	2.29	-0.02	0.02
Cr3O10	Trichromate ion	Cr-O	1.83	-0.01	0.05	ppp
		Cr-O	1.74	-0.03	0.00
MnN	Manganese(III) nitride	Mn-N	1.56	0.00	-0.04	m
MnN6H18	Mn(II)(NH3)6	Mn-N	2.16	-0.11	-0.01	m
MnO	Manganese(II) oxide	Mn-O	1.59	0.11	0.00	m
MnC9H12O	Mn(CO)C8 (BUTMNC)	Mn-C(O)	3.46	0.05	0.02	jj
		Mn-C	2.15	-0.01	-0.03
MnCH3O3	Methyl manganese(VI) trioxide	Mn=O	1.59	0.00	0.01	m
		Mn-C	1.99	-0.07	-0.06
MnC8H5O3	Mn(CO)3Cp (CPMNCO)	Mn-C(O)	1.79	0.05	0.02	jj
		C-Mn-C	91.39	-0.08	1.18
		Mn-C(ring)	2.14	0.04	0.04
MnC9H7O3	Mn(CO)3C5 (HEXMNC)	Mn-C(C5)	2.15	0.01	0.02	jj
		Mn-C(O)	1.78	0.06	0.04
MnO4	Permanganate anion	Mn-O	1.64	-0.03	0.00	hhhhh
MnC12N2H16O4	Manganese phenanthroline tetrahy	Mn-O	2.16	0.65	1.28	ppppp
		Mn-O	160.21	8.36	-9.35
		Mn-N	124.36	-7.31	-2.80
MnCN3O4	Mn(CO)(NO)3	Mn-N	1.70	-0.14	-0.06	m
		Mn-C	1.87	0.00	0.06
		C-Mn-N	105.95	0.47	1.68
MnC5HO5	Mn(CO)5H	Mn-H	1.58	-0.07	-0.02	qqqqq
		Mn-C(eq)	1.86	0.00	-0.02
		H-Mn-C(eq)	85.50	1.02	-1.97
		Mn-C(ax)	1.85	0.00	0.01
MnH12O6	Mn(H2O)6, 2+ion	Mn-O	2.14	-0.29	-0.09	ppppp
		Mn-O	2.19	-0.12	0.06
		Mn-O	2.20	-0.14	0.05
MnC6O6	Manganese hexacarbonyl, cation	Mn-C	1.91	-0.01	-0.02	m
MnC12N2H12O6	Mn(II)O4N2 (XOYHAU)	Mn-O	2.15	-0.04	0.17	jj
		O-Mn-O	85.41	-17.91	-22.23
		Mn-N	2.26	-0.17	-0.41
MnC10N2H12O8	Mn(III)EDTA(-) (EDTMNK01)	Mn-O	2.02	-0.08	-0.07	jj
		Mn-O'	1.89	-0.01	0.09
		O-Mn-O	88.33	-4.50	-3.98
		Mn-N	2.24	-0.33	-0.14
		N-Mn-O	77.47	5.11	6.16
MnC6H8O10	Mn(III)O6(-) (KAMMND)	Mn-O	1.90	-0.06	0.03	jj
		O-Mn-O	91.69	-1.56	-3.38
		Mn-O'	2.30	-0.03	0.14
MnF	Manganese(I) fluoride	Mn-F	1.76	-0.44	-0.04	m
MnOF2	Manganese(IV) oxide difluoride	Mn-O	1.55	0.05	0.02	m
		Mn-F	1.72	-0.29	0.01
		O-Mn-F	121.31	-3.04	2.89
MnC7HO5F2	Mn(CO)5C (CDFVMN)	Mn-C	1.72	0.13	0.13	jj
		Mn-C'	1.77	0.11	0.09
		C-Mn-C'	93.83	-0.81	-0.46
		Mn-C(CF)	1.94	0.06	0.03
MnC7O7F3	Mn(CO)4O (FACMNA)	Mn-O	1.81	0.04	0.01	jj
		Mn-C	2.03	-0.14	0.02
MnSi2C9H15O5	Mn(CO)4Si2 (KIRYUF)	Mn-Si	2.34	0.34	0.00	jj
		Si-Mn-Si	71.19	-4.14	-2.40
		Mn-O	2.95	0.03	0.04
MnP	Manganese(III) phosphide	Mn-P	1.97	0.55	0.00	m
MnS	Manganese(II) sulfide	Mn-S	1.99	0.07	0.02	m
MnC9H11SO2	Mn(CO)2SCp (VALXAI)	Mn-S	2.27	-0.05	-0.09	jj
		Mn-C(O)	1.77	0.07	0.02
		Mn-C(C4)	2.12	0.07	0.07
MnC7H5SO4	Mn(CO)2CpS (CPCSMN)	Mn-C	1.79	0.07	0.03	jj
		Mn-S	2.04	0.11	0.06
		S-Mn-C	90.99	2.26	1.62
		Mn-C'	2.10	0.09	0.08
MnC4N2H8S2O6	Mn(II)S2O4 (WIFSEJ)	Mn-S	2.61	-0.32	-0.40	jj
		Mn-O	2.20	0.07	-0.07
		O-Mn-S	87.32	3.82	-6.74
MnC7N2H12S4	Mn(III)S4N(-) (COWHOL)	Mn-S	2.32	-0.11	-0.04	jj
		S-Mn-S	157.49	7.52	-0.75
		Mn-N	48.14	-7.12	8.63
MnCl	Manganese(I) chloride	Mn-Cl	2.12	0.04	-0.69	m
MnC5ClO5	Mn(CO)5Cl (ZOSWEJ)	Mn-Cl	2.37	-0.15	-0.14	jj
		Mn-C	1.81	0.04	0.02
		Mn-C	1.89	-0.02	-0.03
MnC7H10S2ClO3	Mn(CO)3ClS2 (GEQLUJ)	Mn-Cl	2.38	-0.12	-0.07	jj
		Mn-S	2.39	-0.15	-0.13
		S-Mn-Cl	92.22	-0.93	3.60
		Mn-C	1.80	0.05	-0.01
MnCl2O	Manganese(IV) oxide dichloride	Mn-O	1.55	0.03	0.02	m
		Mn-Cl	2.10	-0.02	-0.22
		O-Mn-Cl	121.47	-4.80	-2.36
MnC12N4H12Cl2O	Mn(II)Cl2N4 (MUPYUR)	Mn-Cl	2.47	-0.28	-0.31	jj
		Mn-N(py)	2.26	-0.43	-0.33
		N-Mn-Cl	95.23	-2.44	-1.09
		Mn-N'	2.34	-0.55	-0.41
		N-Mn-N'	161.50	18.49	18.49
MnH8Cl2O4	Mn(II)(H2O)4Cl2(trans)	Mn-Cl	2.36	-0.06	-0.39	m
		Mn-O	2.10	-0.02	0.11
Mn2C8H12O8	Mn2(Ac)4	Mn-Mn	3.31	-0.16	1.14	rrrrr
Mn2C10O10	Mn2(CO)10	Mn-Mn	2.89	0.34	-0.19	m
Mn2C12O10	Mn2(CO)10C2 (JIPVOT)	Mn-C(O)	1.86	0.00	-0.02	jj
		Mn-C'(O)	1.83	0.00	0.00
		Mn-C(C)	85.89	-0.41	-0.54
Mn2C10O8F4	Mn2(CO)8(CF2)2 (DOFPET)	Mn-Mn	2.66	0.36	0.07	jj
		Mn-C(F2)	2.02	-0.08	-0.04
		C-Mn-Mn	49.41	-4.15	-3.02
		C-F	1.37	-0.05	-0.01
		Mn-C(O)	1.88	-0.01	-0.01
Mn2H8Cl6O4	Mn(II)2Cl6O4(=) (IPRAMN01)	Mn-Mn	3.74	-0.27	2.59	jj
		Mn-Cl	2.44	0.52	0.16
		Cl-Mn-Mn	131.61	-10.79	-24.97
		Mn-O	2.19	-0.19	0.18
FeH	FeH(+)	Fe-H	1.60	0.19	-0.44	rrr
FeH	FeH	Fe-H	1.63	-0.09	-0.55	rrr
FeC10H10	Fe(III)Cp2(+) (FERRIC)	Fe-C	2.06	0.15	0.02	jj
FeC10H10	Fe(C5H5)2 D5d	Fe-C	2.06	0.11	0.00	qqq
FeC17N2H16	Toluene-(2,2'-bipyridine)-iron(0	Fe-N	1.90	-0.03	-0.04	sssss
		N-Fe-N	81.90	-0.21	-5.34
		Fe-C	2.11	0.14	-0.04
		N-Fe-C	122.80	2.93	-15.42
FeN6H18	Fe(II)(NH3)6	Fe-N	2.10	-0.13	-0.06	m
FeC6N6	Fe(III)(CN)6(3-) (JIHPAR)	Fe-C	1.93	-0.01	-0.12	jj
FeC6N6	[Fe(II)(CN)6](4-)	Fe-C	1.99	-0.08	-0.05	m
		C-N	1.20	-0.02	0.00
FeC6N6H24	Fe(II)(en)3	Fe-N	2.13	-0.03	0.00	m
FeC36N6H24	Ferrous tris(ortho phenantholine	Fe-N	1.35	-0.01	0.00	m
FeO	FeO	Fe-O	1.62	0.05	0.04	rrr
FeHO	FeOH	Fe-O	1.83	0.00	-0.21	rrr
FeC9H12O	FeC9 (BUDFEC01)	Fe-C(O)	1.77	0.05	-0.10	jj
		Fe-C	2.06	0.07	0.02
		C-Fe-C	125.64	-0.34	-16.17
FeC9H12O	FeCO(1,3-C4H6)2	Fe-C	2.11	-0.02	0.09	m
		Fe-C(O)	88.75	-0.96	-9.06
FeCH5O2	Methyl iron(III) dihydroxide	Fe-O	1.75	0.03	0.00	m
		Fe-C	1.93	-0.06	-0.28
FeC8NH5O2	FeCp(CO)2(CN) (ACODUR)	Fe-C(N)	1.91	0.01	0.01	jj
		Fe-C(O)	1.78	0.01	-0.02
		C-Fe-C	89.17	-3.85	-14.98
		C-N	1.18	-0.03	-0.02
		C-O	1.17	-0.01	0.00
		Fe-C(Cp)	2.12	0.08	-0.06
FeC9NH8O2	FeCp(CO)2(MECN)(+) (CPACFE)	Fe-N	1.91	0.00	-0.07	jj
		N-C	1.20	-0.02	-0.03
		C-C	1.49	-0.02	-0.06
		Fe-C(O)	1.77	0.01	0.01
		C-O	1.14	0.01	0.02
		Fe-C(C4)	2.03	0.04	0.08
FeC7H4O3	Cyclobutadiene iron tricarbonyl	Fe-C(C=O)	1.79	-0.01	-0.05	m
		C-Fe-C	99.33	-7.13	-10.79
		Fe-C(C4H4)	2.06	0.18	0.02
FeC4O4	Fe(CO)4(2-) (FUZHUD)	Fe-C	1.75	-0.08	-0.31	jj
FeC4H2O4	Fe(CO)4H2	Fe-H	1.56	0.01	-0.20	ttttt
		Fe-C	89.89	0.17	-32.90
FeC6H4O4	Fe(CO)4(C2H4)	Fe-C2H4	2.13	-0.15	0.20	m
		Fe-CO	1.81	-0.05	-0.06
		Fe-C	1.80	0.03	0.00
FeC2N2O4	Fe(CO)2(NO)2	Fe-C	1.82	-0.02	-0.05	m
		C-Fe-C	98.72	-9.44	-8.24
		Fe-N	1.68	-0.02	-0.08
		N-Fe-N	108.97	22.96	-6.61
FeC16N5H11O4	FeN3O2	Fe-O	2.12	-0.02	-0.04	m
		Fe-O	1.92	0.02	0.03
		O-Fe-O	81.40	-5.22	-8.06
		Fe-N	1.89	0.04	-0.01
		Fe-N	2.43	0.01	-0.02
FeC5O5	Fe(CO)5 (FOJBOV)	Fe-C(eq)	1.81	-0.07	-0.05	jj
		Fe-C(ax)	1.81	-0.03	0.02
FeC7NH5O5	FeCp(CO)2(NO3) (CNOFEA)	Fe-C(O)	1.79	0.01	0.14	jj
		C-O	1.14	0.01	0.02
		Fe-O(NO2)	1.97	-0.02	-0.13
		Fe-C(Cp)	2.09	0.10	-0.02
FeH10O6	Fe(II)(H2O)4(OH)2	Fe-O(H)	2.02	-0.27	-0.01	m
		Fe-O(H2)	2.08	0.30	0.00
FeH11O6	Fe(II)(H2O)5.OH	Fe-O(H)	1.95	-0.13	-0.12	m
		Fe-O	2.05	0.18	0.12
FeH12O6	Fe(III)(H2O)6	Fe-O	2.06	0.00	-0.01	m
FeH12O6	Fe(II)(H2O)6, 2+ion	Fe-O	2.07	0.10	-0.06	ppppp
		Fe-O	2.15	-0.03	0.38
		Fe-O	2.16	0.07	0.03
FeC8H2O6	Fe(CO)3C2 (FCPENO)	Fe-C(O)	1.81	0.03	0.02	jj
		C-O	1.12	0.02	0.05
		Fe-C(C)	2.02	0.04	0.09
FeC10H18O6	Bis(acetylacetonateo) diaqua iro	Fe-O	2.03	-0.04	-0.03	uuuuu
		Fe-O	2.04	-0.05	-0.05
		O-Fe-O	88.40	6.00	-18.50
		Fe-OH2	2.21	0.15	-0.18
FeC10N4H10O6	Diaqua-bis(pyrazine-carboxylato)	Fe-O	2.11	-0.17	-0.12	vvvvv
		Fe-N	2.12	-0.19	-0.20
		O-Fe-N	78.10	4.54	-1.66
		Fe-OH2	2.14	0.16	-0.07
FeC10N2H12O8	Iron(III) EDTA	Fe-N	2.03	0.17	0.16	m
FeC6O12	Fe(III)(Ox)3	Fe-O	1.97	0.02	-0.06	m
		O-Fe-O	83.15	-0.64	16.66
FeC6H3O12	H3Fe(III)(Ox)3	Fe-O	1.92	-0.05	-0.03	m
		Fe-O	2.03	0.28	-0.04
FeF	Iron(I) fluoride	Fe-F	1.76	-0.15	-0.06	m
FeH10O5F	Fe(II)(H2O)5.F	Fe-F	1.89	-0.12	-0.07	m
		Fe-O	2.05	0.04	0.09
FeF2	FeF2	Fe-F	1.77	-0.13	-0.01	rrr
FeF6	Fe(III)F6 d5	Fe-F	2.06	-0.13	-0.12	m
FeC9H10SO2	FeCpS(CO)2 (CEYTFE)	Fe-S	2.30	0.03	-0.30	jj
		Fe-C(O)	1.75	0.03	-0.01
		C-Fe-S	90.69	-6.29	11.47
		C-O	1.15	0.00	0.02
		Fe-C(C4)	2.12	0.06	-0.08
FeC16N2H18S2O2	Dicarbonyl ethylenediamine bis(p	Fe-S	2.33	0.04	-0.13	wwwww
		Fe-S	2.34	0.02	-0.19
		Fe-N	2.04	0.02	0.13
		N-Fe-S	86.80	-1.66	-7.21
		Fe-N	2.03	0.04	0.05
		N-Fe-N	82.30	2.21	-2.52
		Fe-C	1.76	0.02	-0.01
		C-Fe-S	93.20	-4.30	-1.28
FeC12P4H34S2	FeP4S2 (JIYFAY)	Fe-S	2.35	-0.15	0.00	jj
		Fe-P	2.23	0.23	0.00
		P-Fe-S	89.43	-2.01	0.00
FeC9N3H18S3O3	Tris(N,N-dimethylthiocarbamato)-	Fe-S	2.43	-0.04	0.06	xxxxx
		Fe-O	2.09	-0.01	-0.21
		S-Fe-O	68.90	1.47	3.18
		S-Fe-S	103.10	0.16	-4.80
FeC12H14S4O2	FeS4C2 (CIBGAV10)	Fe-S	2.31	-0.06	-0.37	jj
		S-Fe-S	97.06	-6.40	-39.59
		Fe-C	1.80	0.04	-0.05
		C-Fe-S	88.14	0.10	-2.53
		C-O	1.17	-0.02	0.01
FeC14N6H16S6	Diisothiocyanato-bisthiazoline i	Fe-N	2.19	-0.27	-0.32	yyyyy
		N-Fe-N	73.90	7.56	27.05
		Fe-NCS	2.08	-0.28	-0.23
		SCN-Fe-NCS	97.40	-4.82	4.32
FeCl	Iron(I) chloride	Fe-Cl	2.13	-0.16	-0.43	m
FeH10ClO5	Fe(II)(H2O)5.Cl	Fe-Cl	2.29	-0.06	0.16	m
		Fe-O	2.06	0.03	0.01
FeCl2	FeCl2	Fe-Cl	2.16	-0.09	-0.22	g
FeC6N2H18Cl3	Fe(III)Cl3N2 (FINJIV)	Fe-Cl	2.23	-0.02	0.11	jj
		Cl-Fe-Cl	121.02	-1.21	-1.59
		Fe-N	2.27	-0.27	-0.31
FeCl4	Fe(III)Cl4(-)	Fe-Cl	2.19	-0.04	-0.09	jj
FeCl4	Fe(II)Cl4(2-) (GOXLUA)	Fe-Cl	2.34	0.05	-0.01	jj
Fe2C9O9	Fe2(CO)9	Fe-Fe	2.52	0.17	-0.05	zzzzz
		Fe-C(br)	2.02	-0.06	0.00
		Fe-C(t)	1.83	-0.04	-0.03
CoC10H10	Co(II)Cp2 (DCYPCO)	Co-C	2.08	-0.02	0.00	jj
CoC4N4	Co(V)(CN)4	Co-C	1.81	-0.16	-0.04	hhhhh
		C-N	1.20	-0.03	-0.04
CoC6N6H24	Co(II)(en)3	Co-N	2.06	-0.02	-0.04	hhhhh
CoC6N6H24	Co(III)N6(3+) (COTENC01)	Co-N	2.00	0.04	0.01	jj
		N-Co-N	90.19	-5.17	-2.32
CoC6N6H24	Co(II)N6(2+) (QICSOK)	Co-N	2.20	-0.16	0.04	jj
		N-Co-N	78.66	6.24	6.76
CoC9N6H15	Co(III)C3N3 (FEFRUD)	Co-N	2.01	0.12	0.05	jj
		N-Co-N	90.25	-3.05	1.90
		Co-C	1.89	-0.15	-0.05
CoN6H15O2	Co(III)N6(2+) (FAMYEX)	Co-N(O2)	1.95	-0.12	-0.16	jj
		Co-N(H3)	1.96	0.08	0.07
		N-Co-N	90.00	-6.38	-0.99
CoC4O4	Co(CO)4(-) (FUBYOQ)	Co-C	1.75	-0.32	0.15	jj
CoC3NO4	Co(CO)3NO	Co-C	1.81	-0.31	0.34	m
		C-Co-C	103.20	-0.53	-22.04
		Co-N	1.67	-0.07	-0.07
CoC6N4H14O4	Co(III)O2N4(+) (OXENCO)	Co-N	1.98	0.03	0.00	jj
		N-Co-N	86.04	-0.71	3.62
		Co-O	1.94	-0.07	0.01
CoC6N4H16O4	Co(III)N4O2(+) (AETXCO)	Co-O	1.92	-0.03	0.01	jj
		O-Co-O	84.75	2.90	3.04
		Co-N(H2C)	1.98	0.04	-0.02
		Co-N(H3)	1.95	0.09	0.05
		C-N(HC2)	1.92	0.12	0.02
CoC6N6H18O4	Co(III)N6(+) (NIXGEG)	Co-N(C3)	1.96	0.08	0.00	jj
		Co-N(CH2)	1.96	0.08	0.08
		N-Co-N	86.80	-2.65	-1.45
		Co-N(O2)	1.99	-0.09	-0.12
		Co-N(O2)	1.93	-0.02	-0.09
CoC5O5	Co(CO)5 cation	Co-C(eq)	1.83	-0.19	-0.01	m
		Co-C(ax)	1.89	-0.25	-0.07
CoC9N4H19O5	Co(III)N4CO (AMGXCO01)	Co-N	1.89	0.04	-0.01	jj
		N-Co-N	81.97	-2.14	0.82
		Co-C	1.98	-0.11	0.03
		Co-O	2.06	0.09	0.14
CoH12O6	Co(II)(H2O)6(2+) (NAZVOZ)	Co-O	2.06	-0.09	-0.17	jj
		Co-O'	2.12	-0.13	-0.14
CoH12O6	Co(II)(H2O)6	Co-O	2.12	-0.02	-0.01	m
		Co-O'	1.96	0.09	-0.03
CoC6N6H20O6	Co(III)N4O2(+) (NITNCO)	Co-N	2.00	0.04	-0.01	jj
		N-Co-N	87.67	0.58	1.33
		Co-O	1.90	0.05	0.09
CoC6O12	Co(iii)(ox)3	Co-O	1.95	0.02	0.03	m
CoF	Cobalt(I) fluoride	Co-F	1.91	-0.16	-0.07	m
CoSiC4O4F3	Co(CO)3Si (FUZMAO)	Co-Si	2.23	-0.01	0.00	jj
		Si-F	1.50	0.07	0.06
		F-Si-Co	114.79	-2.38	-7.11
		Co-C	1.79	-0.26	0.03
		C-O	1.11	0.06	0.02
CoC10H14S4	Co(II)S4 (TACACO10)	Co-S	2.17	0.08	-0.04	jj
		S-Co-S	96.85	-2.67	-1.85
CoC9H21S6	Co(III)S6 (MEDTCO10)	Co-S	2.30	0.04	-0.03	jj
		S-Co-S	89.82	-3.74	1.17
CoC3N3H6S6	Co(III)S6 (TDTCCO)	Co-S	2.29	0.03	-0.04	jj
		S-Co-S	76.32	1.06	3.55
CoCl	Cobalt(I) chloride	Co-Cl	2.07	0.01	-0.11	m
CoC4N5H19Cl	Co(III)N5Cl(2+) (ADETCO)	Co-Cl	2.28	-0.07	0.01	jj
		Co-N(H3)	1.97	0.06	0.05
		N-Co-Cl	87.71	-2.19	-3.77
		Co-N(C2H)	1.94	0.08	-0.01
		N-Co-N	94.31	-2.06	-0.63
		Co-N(H2C)	1.99	0.05	-0.01
CoClO	Cobalt(III) oxide chloride	Co=O	1.61	-0.05	-0.02	m
		Co-Cl	2.07	0.02	-0.25
CoN2H10ClO2F	Co(III)(NH3)2(H2O)2ClF	Co-Cl	2.23	-0.01	0.07	m
		Co-N	1.97	0.04	-0.01
		Co-F	1.85	-0.08	-0.01
		Co-O	1.97	0.03	0.03
CoC9P3H27Cl	Co(I)P3Cl (BUTDEZ)	Co-Cl	2.22	0.12	0.16	jj
		Co-P	2.24	0.00	0.04
		Cl-Co-P	113.84	-12.49	53.74
CoC2N4H8S2Cl2	Co(II)S2N2 (COTUCL11)	Co-Cl	2.26	-0.02	0.03	jj
		Co-Cl'	2.27	-0.05	0.17
		Cl-Co-Cl	107.74	-18.89	-2.74
		Co-S	2.30	-0.06	-0.19
		Co-C	3.31	-0.06	-0.15
CoC6N3H17Cl3	Co(III)N3Cl3 (AMPRCO)	Co-Cl	2.24	-0.01	0.06	jj
		Co-Cl'	2.31	-0.07	0.05
		Cl-Co-Cl	91.21	3.26	2.70
		Co-N	1.97	0.06	-0.02
CoC4N2H12SCl3	Co(III)SN2Cl3 (CATBAA)	Co-Cl	2.28	-0.06	0.04	jj
		Cl-Co-Cl	91.73	6.15	6.59
		Co-N	1.93	0.12	0.02
		Co-S	2.22	0.03	-0.20
CoCl4	Co(II)Cl4(2-) (DMDPCO)	Co-Cl	2.25	0.00	0.05	jj
Co2C8O8	Co2(CO)8	Co-Co	2.47	0.19	0.00	m
NiN4H12	Ni(II)(NH3)4	Ni-N	2.00	0.02	-0.04	m
NiC4N4	Ni(II)(CN)4	Ni-C	1.89	0.09	-0.05	m
		C-O	1.19	-0.02	-0.02
NiC5N5	Pentacyanonickelate(II) ion	Ni-C(ap)	2.17	-0.20	-0.25	A
		Ni-C(ba)	1.87	0.12	-0.03
NiN6H18	Ni(II)(NH3)6	Ni-N	1.96	0.19	0.00	m
NiC6N6H24	Ni(II)(en)3	Ni-N	2.19	-0.10	-0.10	m
NiC8N6H26	Ni(II)N6(2+) (AEAMNI10)	Ni-N	2.14	-0.07	-0.09	jj
		Ni-N'	2.05	-0.09	-0.07
		N-Ni-N'	81.59	16.19	4.29
NiC32N8H16	Nickel phthalocyanine	Ni-N	1.92	0.03	0.01	m
NiH6O4	cis-Ni(II)(OH)2.(H2O)2	Ni-O	2.01	-0.28	-0.07	m
		Ni-O	1.83	-0.09	0.05
NiH6O4	trans-Ni(II)(OH)2.(H2O)2	Ni-O	1.88	-0.16	-0.03	m
		Ni-O	1.94	-0.01	0.18
NiH8O4	Ni(II)(H2O)4	Ni-O	1.90	-0.07	0.16	m
NiC4O4	Ni(CO)4	Ni-C	1.84	0.02	0.01	B
NiC3NO4	Ni(CO)3NO	Ni-C	1.81	0.05	0.00	m
		Ni-N	1.88	-0.01	0.05
		C-Ni-N	108.55	10.18	-4.62
NiC13NH17O4	Ni(II)C4N (VAXSUI)	Ni-N	1.94	-0.08	-0.02	jj
		Ni-C	1.97	0.16	-0.04
		C-Ni-N	135.82	0.10	1.75
		Ni-C'	1.99	0.10	-0.05
NiC8N4H14O4	Ni(II)(DMG) (NIMGLO10)	Ni-N	1.85	0.00	0.03	jj
		N-Ni-N	83.06	1.83	1.52
NiH12O6	Ni(II)(H2O)6	Ni-O	2.09	-0.22	0.01	m
NiH12O6	Ni(II)O6(2+) (JERNID)	Ni-O	2.03	-0.12	0.08	jj
NiC10H18O6	Ni(II)O6 (AQACNI)	Ni-O	2.01	-0.17	-0.01	jj
		O-Ni-O	91.62	2.78	-0.96
		Ni-O(H2)	2.09	0.01	0.04
NiF	Nickel(I) fluoride	Ni-F	1.76	-0.10	-0.09	m
NiCH3F	Methyl nickel(II) fluoride	Ni-F	1.73	-0.11	-0.08	m
		Ni-C	1.86	0.06	0.08
		F-Ni-C	103.66	76.43	3.97
NiOF2	Nickel(IV) oxide difluoride	Ni=O	1.61	-0.15	-0.09	m
		Ni-F	1.73	-0.14	-0.07
		O=Ni-F	117.74	9.22	15.74
NiH4O2F2	cis-Ni(II)F2.(H2O)2	Ni-O	1.97	-0.06	0.00	m
		Ni-F	1.80	-0.16	-0.12
NiH4O2F2	trans-Ni(II)F2.(H2O)2	Ni-O	1.93	-0.08	0.16	m
		Ni-F	1.81	-0.18	-0.12
NiC3H8O2F2	Ni 2O and 2F	Ni-O	2.02	0.00	-0.09	m
		O-Ni-O	67.60	0.00	6.87
		Ni-F	1.77	0.00	-0.09
		F-Ni-O	95.79	0.00	2.57
		F-Ni-O-O	174.84	0.00	0.71
NiBC4N4H18OF4	Ni(II)OFN4(+) (ENFBNI)	Ni-F	2.12	-0.36	-	jj
		Ni-N	2.08	1.61	-
		F-Ni-N	91.69	70.69	-
		Ni-O	2.19	1.51	-
		O-Ni-F	83.33	6.03	-
NiF6	Nickel(IV) hexafluoride	Ni-F	1.70	-0.03	0.01	ppp
NiF6	Nickel(II) hexafluoride Guessed	Ni-F	1.90	4.66	0.01	rrr
NiSi2C14P2H40	Ni(II)P2C2 (DILDAD)	Ni-P	2.16	-0.04	0.08	jj
		Ni-S	3.19	0.02	0.02
		Ni-C	2.07	-0.02	-0.02
NiP4H12	Ni(II)(PH3)4	Ni-P	2.25	0.10	0.01	m
NiC8N2H14S2	Ni(II)S2N2 (BAEINI)	Ni-N	1.85	0.14	0.03	jj
		N-Ni-N	82.90	3.01	3.84
		Ni-S	2.17	-0.03	-0.02
NiC6N6H16S2	Ni(II)(en)2(NCS)2	Ni-N(en)	2.10	-0.05	-0.13	ppp
		Ni-N(NCS)	2.15	-0.14	0.29
		N-C	1.20	-0.01	-0.03
		Ni-N-C	140.00	-2.15	-51.93
		C-S	1.64	-0.02	0.01
NiC11N2H21S2O2	Ni complex (Square, 2S and 2N)	Ni-S	2.20	0.04	0.06	m
		S-Ni-S	93.46	-3.42	-1.25
		Ni-N	1.93	-0.04	0.01
		N-Ni-S	84.71	-1.06	-1.65
		N-Ni-S-S	-176.46	-6.57	-6.53
NiC11N2H21S2O2	Ni complex (Square, 2S and 2N fo	C-S-Ni	106.46	0.00	-1.30	m
NiC4H12S2F2	cis (Me2S)2NiF2	Ni-S	2.24	-0.07	-0.12	m
		S-Ni-S	93.17	30.06	1.36
		Ni-F	1.82	-0.17	-0.11
		F-Ni-S	87.58	15.04	-0.42
NiC4H12S2F2	trans (Me2S)2NiF2	Ni-S	2.23	-0.06	-0.11	m
		Ni-F	1.82	-0.17	-0.14
		F-Ni-S	89.32	11.76	-1.43
NiC7H16S2F2	Ni 2S and 2F	Ni-S	2.24	-0.06	-0.09	m
		S-Ni-S	91.03	15.17	-2.65
		Ni-F	1.81	-0.18	-0.13
		F-Ni-S	88.73	19.22	3.67
		F-Ni-S-S	176.44	-61.24	-3.50
NiC8P2H20S2	Ni(II)P2S2 (KUSLOZ)	Ni-S	2.18	0.10	0.06	jj
		Ni-P	88.87	-1.06	-1.83
		P-Ni-S	82.75	-17.60	0.26
NiC2N3S3	Ni(II)S2C2(-) (CUSJUV)	Ni-S	2.13	0.11	0.00	jj
		Ni-S'	2.14	0.15	0.09
		S-Ni-S	95.04	-5.31	0.98
		Ni-C	1.85	0.10	-0.03
NiH8S4	Ni(II)(H2S)4	Ni-S	2.27	0.02	-0.05	m
NiN4H2S4	Ni(ii)(N2S2H)2	Ni-S	2.20	-0.02	-0.03	m
		S-N	1.68	0.03	-0.06
		N-S	1.59	0.01	0.03
		Ni-N	1.66	0.00	0.04
		N-H	1.03	-0.01	0.00
NiC8N4S4	Ni(III)S4(-) (TROPNJ)	Ni-S	2.14	0.07	0.13	jj
		S-Ni-S	92.42	1.02	-0.31
NiC4S4O4	Ni(II)S4(2-) (TOXNIA)	Ni-S	2.19	0.04	0.03	jj
		S-Ni-S	92.45	5.20	-2.91
NiC10N2H20S6	Ni(II)S4Br2 (ZOTVUZ)	Ni-S	2.44	-0.12	-0.11	jj
		S-Ni-S	87.60	0.63	-1.40
		Ni-N	2.02	-0.12	-0.09
NiCl	Nickel(I) chloride	Ni-Cl	2.09	0.06	0.00	m
NiCH3Cl	Methyl nickel(II) chloride	Ni-Cl	2.09	0.08	-0.02	m
		Ni-C	1.94	-0.01	-0.02
		Cl-Ni-C	163.55	14.73	-61.84
NiH6ClO3	Ni(II)Cl.(H2O)3	Ni-O	1.93	-0.06	0.13	m
		Ni-O	1.99	-0.14	0.06
		Ni-Cl	2.13	0.05	-0.01
NiCl2O	Nickel(IV) oxide dichloride	Ni=O	1.62	-0.15	-0.04	m
		Ni-Cl	2.08	0.08	-0.05
		O=Ni-Cl	116.22	11.61	-1.73
NiH4Cl2O2	cis-Ni(II)Cl2.(H2O)2	Ni-O	2.01	-0.15	0.08	m
		Ni-Cl	2.16	0.04	0.02
NiH4Cl2O2	trans-Ni(II)Cl2.(H2O)2	Ni-O	1.92	-0.05	0.13	m
		Ni-Cl	2.20	0.00	-0.06
NiC4H12S2Cl2	cis (Me2S)2NiCl2	Ni-S	2.27	-0.09	-0.13	m
		S-Ni-S	87.28	43.60	0.27
		Ni-Cl	2.19	0.06	-0.03
		Cl-Ni-S	173.68	-73.89	3.91
NiC4H12S2Cl2	trans (Me2S)2NiCl2	Ni-S	2.26	-0.08	-0.11	m
		Ni-Cl	2.20	0.05	-0.04
		Cl-Ni-S	87.41	11.98	-1.69
NiC7H16S2Cl2	Ni 2S and 2Cl	Ni-S	2.27	-0.08	0.01	m
		S-Ni-S	87.72	19.95	10.42
		Ni-Cl	2.19	0.00	0.04
		Cl-Ni-S	173.79	-61.46	-69.30
		Cl-Ni-S-S	-79.93	-44.04	-27.78
NiH2Cl3O	Ni(II)Cl3.H2O	Ni-O	2.03	-0.11	0.10	m
		Ni-Cl	2.17	0.02	0.06
		Ni-Cl	2.26	-0.01	0.04
NiCl4	Nickel(II) tetrachloride D4h	Ni-Cl	2.29	0.00	0.04	m
Ni2C12H10O2	Ni2(Cp)2(CO)2	Ni-Ni	2.43	0.13	-0.05	m
Ni3C17H15O2	Ni3(Cp)3(CO)3	Ni-Ni	2.36	0.50	-0.01	m
		Ni-C(Cp)	2.17	-0.03	-0.05
		Ni-C(C=O)	1.91	0.16	-0.04
CuCH3	Cu-CH3	Cu-C	1.94	0.01	-0.01	C
CuNH3	Cu(+) - NH3	Cu-N	1.92	0.01	0.02	D
CuCNH3	Cu(+) - CH2NH	Cu-N	1.93	-0.06	-0.07	D
CuCNH5	Cu(+) - CH3NH2	Cu-N	1.95	-0.06	-0.04	D
CuN4H12	Cu(II)(NH3)4	Cu-N	2.10	-0.03	-0.09	m
CuC8N4H24	Cu(II)N4(2+) (ABUCUP)	Cu-N	2.02	0.00	-0.03	jj
		N-Cu-N	93.27	0.00	-4.26
CuN6H18	Cu(II)(NH3)6	Cu-N	2.37	-0.18	-0.04	m
CuC6N6H24	Cu(II)(en)3	Cu-N	2.06	0.14	0.02	jj
		Cu-N'	2.30	-0.11	-0.17
CuC32N8H16	Copper phthalocyanine	Cu-N	1.89	0.11	0.10	E
		N-C1	1.38	0.04	-0.01
		C1-C2	1.46	0.01	0.04
		C2-C3	1.39	0.03	0.04
		C3-C4	1.39	-0.01	-0.01
		C4-C5	1.39	0.02	0.03
		C5-C6	1.39	0.00	0.00
CuO	Cu-O	Cu-O	1.73	-0.12	-0.01	cccc
CuH2O	Cu(+) - H2O	Cu-O	1.93	0.09	0.02	D
CuCH2O	Cu(+) - CH2O	Cu-O	1.96	-0.12	-0.06	D
CuCH4O	Cu(+) - CH3OH	Cu-O	1.95	0.03	-0.02	D
CuH4O3	Copper (OH)2(H2O)	Cu-O(H2)	2.15	0.37	-0.15	hhhhh
		Cu-O(H)	1.89	-0.24	-0.06
		O-Cu-O	77.90	-10.16	-4.60
		Cu-O(H)	1.81	-0.20	-0.03
		O-Cu-O	138.50	-21.72	-32.53
CuH8O4	Cu(I)(H2O)4	Cu-O	2.60	-0.10	-0.55	m
		Cu-O'	1.96	0.30	0.08
CuC10H14O4	Cu(II)O4 (ACACCU)	Cu-O	1.90	2.65	-0.02	jj
		O-Cu-O	94.89	-38.40	1.64
CuC4N2H8O4	Copper cis-diglycine	Cu-O	1.95	-0.18	-0.09	m
		Cu-N	2.10	0.08	-0.10
		O-Cu-N	177.38	18.71	0.69
		Cu-N	2.11	0.02	-0.11
		O-Cu-N	84.11	-0.60	1.75
		N-Cu-O-N	-145.80	35.92	-3.42
		Cu-O	1.03	-0.01	0.01
CuC4N2H12O4	Cu(II)O4N2 (CUAMAC)	Cu-O	2.02	0.06	-0.06	jj
		Cu-N	1.99	0.06	0.02
		N-Cu-O	88.17	-1.02	-5.56
CuC16N5H11O4	Copper - 3N plus 2O	Cu-O	2.01	-0.13	-0.05	m
		Cu-O'	2.44	0.48	-0.30
		O-Cu-O'	77.86	-6.07	2.96
		Cu-N	1.92	-0.02	-0.07
		Cu-N	2.06	0.04	-0.10
		Cu-N	2.07	0.03	-0.11
CuC4N8H12O4	Cu(II)N4(2+) (BUKPOM)	Cu-N	1.98	0.05	-0.01	jj
		N-Cu-N	79.86	-5.11	0.64
CuC8N8H12O4	Cu(III)N4(-) (BIPLUH)	Cu-N	1.89	0.00	-0.02	jj
		N-Cu-N	96.07	4.35	3.49
CuH12O6	Cu(II)(H2O)6	Cu-O	2.17	-0.03	-0.11	m
		Cu-O'	2.00	0.22	-0.02
CuN2O6	Copper(ii) nitrate	Cu-O	2.00	0.02	-0.12	ppp
		O-Cu-O	70.00	-7.40	-3.63
		O-N	1.30	-0.02	-0.01
		O-N-O	120.00	-11.76	-10.16
CuC8N2H20O6	Cu(II)O4N2 (ABCOPD)	Cu-N	1.99	0.10	-0.01	jj
		Cu-O	2.00	-0.08	-0.09
		O-Cu-N	91.89	-1.92	1.90
		Cu-O'	2.45	0.00	-0.30
CuC6N4H14O6	Cu(II)O4N2 (AZNICU)	Cu-N	1.97	0.08	0.01	jj
		Cu-O	1.99	0.16	-0.03
		O-Cu-N	92.28	-3.13	-3.95
		Cu-N'	2.69	-0.06	-0.22
CuC4N6H16O6	Cu(II)N4O2 (COPDEN)	Cu-N	2.04	0.01	0.00	jj
		N-Cu-N	86.24	-0.05	0.47
		Cu-O	2.59	-0.02	-0.51
CuC4O8	Cu(II)O4(2-) (CACLIB)	Cu-O	1.95	-0.18	0.05	jj
		O-Cu-O	85.45	11.59	-4.26
CuF	Copper(I) fluoride	Cu-F	1.77	-0.08	-0.11	m
CuOF	Copper(III) oxide fluoride	Cu=O	1.70	-0.43	0.00	m
		Cu-F	1.75	-0.15	-0.25
CuF3	Copper(II) trifluoride, anion	Cu-F	1.84	-0.09	-0.12	m
CuF4	Copper(II) tetrafluoride, dianio	Cu-F	1.97	-0.05	-0.23	m
		F-Cu-F	91.98	16.98	-2.36
CuH4O2F4	Cu(II)F4(H2O)2	Cu-F	1.89	15.34	-0.27	ppp
		Cu-F	2.47	-0.68	-0.74
		Cu-O	1.93	0.39	1.57
CuS	Copper sulfide	Cu-S	2.05	0.03	-0.46	cccc
CuHS	Copper hydrogen sulfide	Cu-S	2.11	-0.01	-0.32	m
CuH2S	Cu(+) - H2S	Cu-S	2.21	-0.07	-0.79	D
CuCH4S	Cu(+) - CH3SH	Cu-S	2.24	-0.15	-0.87	D
CuH2S2	Cu(SH)2	Cu-S	2.13	-0.15	0.00	m
CuCl	Copper(I) chloride	Cu-Cl	2.08	0.00	-0.02	m
CuClO	Copper(III) oxide chloride	Cu=O	1.71	-0.38	-0.03	m
		Cu-Cl	2.10	-0.01	-0.13
CuCH3Cl2	Methyl copper(II) dichloride	Cu-C	2.00	-0.04	0.05	m
		Cu-Cl	2.24	0.02	0.00
CuC7N2H10Cl2	Cu(II)N2Cl2 (AEPYCC10)	Cu-Cl	2.27	-0.01	-0.14	jj
		Cl-Cu-Cl	92.79	89.81	1.67
		Cu-N	2.02	-0.07	-0.05
CuC6N3H15Cl2	Cu(II)N3Cl2 (CLAZCU)	Cu-Cl	2.27	0.12	-0.06	jj
		Cu-Cl'	2.31	0.03	-0.11
		Cl-Cu-Cl	94.24	25.80	10.30
		Cu-N	2.25	-0.19	-0.03
		N-Cu-Cl	105.83	-7.65	-6.20
		Cu-N'	2.06	0.05	-0.04
CuH4Cl2O2	Copper(II) dichloride, dihydrate	Cu-Cl	2.28	-0.12	-0.20	ppp
		Cu-O	1.93	0.25	0.04
CuC2H6Cl2O2	Cu(II)O2Cl2 (CETDCU10)	Cu-Cl	2.24	-0.06	-0.15	jj
		Cl-Cu-Cl	95.96	76.22	15.73
		Cu-O	1.96	0.23	0.05
		O-Cu-Cl	172.06	-65.93	-12.48
CuC4N8H12Cl2O2	Cu(II)Cl2O2N2 (AQCYCU)	Cu-Cl	2.87	0.00	-0.65	jj
		Cu-N	1.92	0.00	-0.06
		N-Cu-Cl	89.24	-0.01	0.30
		Cu-O	2.00	0.00	0.13
CuC6H14S2Cl2	Cu(II)Cl2S2 (BOSMIF)	Cu-Cl	2.23	-0.01	-0.02	jj
		Cl-Cu-Cl	99.34	68.56	15.50
		Cu-S	2.31	0.05	-1.07
		S-Cu-Cl	89.70	6.95	48.90
CuCl3	Copper(II) trichloride, anion	Cu-Cl	2.20	-0.01	-0.09	m
		Cu-Cl'	2.23	-0.04	0.02
CuCl4	Cu(II)Cl4(2-) (AGAWIO)	Cu-Cl	2.24	0.10	-0.04	jj
		Cl-Cu-Cl	99.25	9.57	-4.70
CuCl4	Copper(II) tetrachloride, dianio	Cu-Cl	2.38	-0.04	-0.11	m
		Cl-Cu-Cl	98.61	10.53	-9.20
Cu2	Cu-Cu	Cu-Cu	2.20	0.15	0.06	cccc
Cu2C10N4H20O10	Cu(II)2O10 (ACURCU02)	Cu-Cu	2.61	0.32	0.09	jj
		Cu-O(urea)	2.12	0.02	-0.05
		Cu-O(Ac)	1.91	0.03	-0.08
Cu2C12N2H28S2C	Cu(II)2N2O2Cl2S2 (BICTAI)	Cu-Cl	2.23	0.12	0.17	jj
		Cu-S	2.34	0.32	-1.12
		Cl-Cu-S	96.64	2.41	13.16
		Cu-O	1.93	-0.06	0.19
		O-Cu-Cl	160.15	-11.91	-28.36
		Cu-N	2.35	-0.23	0.08
		N-Cu-Cl	102.90	1.80	-8.06
Cu2Cl6	Cu(II)2Cl6(2-) (BPYCCU)	Cu-Cu	3.62	0.17	-0.08	jj
		Cu-Cl(t)	2.26	0.00	-0.08
		Cl-Cu-Cu	134.60	-8.67	-0.60
		Cu-Cl(br)	2.35	0.07	-0.04
		Cl-Cu-Cu	40.02	-0.95	0.16
Cu3Cl3	Copper(I) chloride, trimer	Cu-Cu	2.61	0.94	-0.03	m
		Cu-Cl	2.20	0.00	0.05
		Cu-Cu-Cl	54.10	-17.78	0.66
ZnC4H10	Diethylzinc	Zn-C	1.95	0.06	-0.04	F
		C-C-Zn	114.50	-1.66	1.37
		C-Zn-C	180.00	-0.02	-0.02
ZnC4H12	Zn(II)C4(2-) (LTMEZN)	Zn-C	2.07	0.18	0.14	jj
ZnC6H8	Cyclopentadienylmethylzinc	C-C	1.44	-0.06	-0.08	G
		C-Zn	2.28	0.47	0.54
		Zn-C(H3)	1.90	0.09	-0.01
ZnC6H14	Di-n-propylzinc	C-C-C	113.60	-2.43	-2.10	F
		Zn-C	1.95	0.06	-0.05
		Zn-C-C	114.50	-1.33	1.52
		C-Zn-C	180.00	0.10	0.00
ZnN4H12	Zn(II)N4(2+) (FUZCUY)	Zn-N	2.05	-0.02	0.00	jj
		N-Zn-N	108.97	0.24	1.02
ZnC6N6H24	Zn(II)(En)3	Zn-N	2.27	-0.09	-0.01	m
ZnC6N6H24	Zn(II)N6(2+) (CIBKIH)	Zn-N	2.21	-0.04	0.03	jj
		N-Zn-N	79.83	2.25	0.07
ZnC12N6H30	Zn[(C6H9)(NH2)3]2(++)	Zn-N	2.27	-0.09	-0.01	m
ZnC16N5H11O4	ZnN3O2	Zn-O	2.40	2.57	-0.08	m
		Zn-O	1.99	-0.06	0.04
		Zn-N	1.98	-0.07	-0.05
		Zn-N	2.16	-0.15	-0.09
ZnC10H16O5	Zn(II)O5 (ACACZM01)	Zn-O	2.02	0.27	0.32	jj
		O-Zn-O	107.70	-18.46	-17.44
		Zn-O	2.12	-0.21	-0.13
ZnH10O6	Zn(OH)2.(H2O)4	Zn-O(H)	1.94	-0.01	0.06	m
		Zn-O(H2)	2.34	-0.04	-0.08
ZnH11O6	Zn(II)(H2O)5.OH	Zn-O(H)	1.87	0.10	0.15	m
ZnH12O6	Zn(II)(H2O)6	Zn-O	2.14	-0.04	0.00	m
ZnH12O6	Zn(II)O6(2+) (ZNAQBS)	Zn-O	1.98	0.11	0.15	jj
ZnC4H10O6	Zn(II)O6 (ZNAQAC02)	Zn-O	2.20	-0.02	0.11	jj
		O-O	2.15	0.02	0.04
		O-O-Zn	60.78	-4.05	-5.93
		Zn-O	2.00	0.00	0.08
ZnC10N2H12O8	Zinc(II) (EDTA)	Zn-N	2.30	-0.28	-0.04	m
		Zn-O	2.08	-0.18	0.02
ZnC6H3O12	H3Zn(Ox)3	Zn-O	2.03	-0.18	0.05	m
		Zn-O	2.37	1.09	-0.13
ZnC4N2H12S2	Zn(II)S2N2 (XUSTAG)	Zn-S	2.29	-0.11	-0.10	jj
		Zn-N	2.05	0.10	0.08
		S-Zn-N	91.21	-0.41	-1.89
ZnC4N2H6S2O5	Zn(II)O3S2 (GAYZIP)	Zn-S	2.37	-0.09	-0.08	jj
		Zn-O	2.10	-0.02	-0.02
		O-Zn-S	84.69	2.70	-1.27
		Zn-O	1.99	0.26	0.23
ZnC3H9S3	[Zn(CH3S)3](-)	Zn-S	2.31	-0.10	-0.08	m
ZnC4H12S4	[Zn(CH3S)4](=)	Zn-S	2.49	-0.11	-0.07	m
ZnC12H22S4O2	Zn(II)S4O2 (TEDVIH)	Zn-S	2.54	-0.04	-0.05	jj
		S-Zn-S	88.23	1.54	-2.52
		Zn-O	2.09	-0.15	-0.09
		O-Zn-S	80.20	0.30	-2.33
ZnC11N2H23Cl	Zn(II)N2CCl (CLPDZN)	Zn-Cl	2.26	-0.04	0.00	jj
		Zn-N	2.16	-0.01	-0.01
		Zn-C	2.03	-0.02	-0.14
ZnC6NH14ClO3	Zn(II)O3NCl (CEAMZN)	Zn-Cl	2.27	-0.15	-0.05	jj
		Zn-O	2.14	-0.27	-0.26
		O-Zn-Cl	95.80	1.46	3.49
		Zn-N	1.49	-0.15	-0.12
ZnCl2	Zinc dichloride	Zn-Cl	2.06	0.00	-0.03	iiii
		Cl-Zn-Cl	180.00	0.00	0.00
ZnC4N2H6Cl2	Zn(II)N2Cl2 (ZNACET)	Zn-N	1.95	0.02	-0.04	jj
		N-Zn-N	100.91	20.57	12.66
		Zn-Cl	2.18	-0.02	0.03
ZnC5N2H14Cl2	Zn(II)N2Cl2 (CAHGEX)	Zn-Cl	2.21	-0.04	0.02	jj
		Cl-Zn-Cl	108.19	40.66	30.22
		Zn-N	2.02	0.03	0.06
ZnH4Cl2O2	Zn(II)O2Cl2 (DUCNEU)	Zn-Cl	2.20	-0.08	-0.05	jj
		Cl-Zn-Cl	122.54	28.00	35.39
		Zn-O	2.00	0.13	0.09
ZnC4N3H9SCl2	Zn(II)SNCl2 (CATSZN)	Zn-Cl	2.25	-0.04	-0.01	jj
		Cl-Zn-Cl	111.01	27.78	15.69
		Zn-S	2.30	0.01	0.03
		Zn-N	2.12	0.10	0.06
ZnC2N4H8S2Cl2	Zn(II)S2Cl2 (CLSTUZ)	Zn-Cl	2.31	-0.02	0.00	jj
		Cl-Zn-Cl	106.14	-9.30	2.16
		Zn-S	2.34	-0.10	0.01
ZnCl4	Zn(II)Cl4(2-) (ABDZNC20)	Zn-Cl	2.31	-0.03	0.08	jj
Zn2C12N4H24S8	Zn2[S2C-NMe2]4	Zn-S	2.42	-0.17	-0.02	m
		S-S	3.01	0.03	0.01
		S-C	1.73	0.01	-0.01
GaH	Gallium hydride	Ga-H	1.66	-0.14	-0.12	cccc
GaC3H9	Trimethyl gallium	Ga-C	1.99	-0.01	-0.03	m
GaC6H15	Triethyl gallium	Ga-C	2.00	-0.01	-0.03	m
GaC7H11	Ga(III)C3 (DMGACP)	Ga-C	1.97	0.00	-0.02	jj
		C-Ga-C	127.04	-4.30	-5.99
		Ga-C	2.21	-0.21	-0.25
GaC12H18	Ga(III)(C6)(+) (CUTTUG)	Ga-C	2.81	0.41	-0.31	jj
GaC9H11O2	Ga(III)O2C2 (BEZHAP)	Ga-C	1.96	0.01	0.00	jj
		C-Ga-C	133.31	2.26	-1.24
		Ga-O	2.02	-0.04	-0.05
GaH3O3	Ga(OH)3	Ga-O	1.81	0.00	-0.02	m
GaC3H9O3	Trimethoxy gallium	Ga-O	1.81	0.02	-0.01	m
GaC15H21O6	Ga(III)O6 (ACACGA)	Ga-O	1.96	-0.01	-0.01	jj
		O-Ga-O	91.27	2.27	5.21
		Ga-C	3.28	-0.04	-0.08
GaC18H12O6	Ga(III)(ortho-C6H4O2)3(3-)	Ga-O	2.06	-0.06	-0.06	m
GaC10N2H12O8	Gallium (III) EDTA	Ga-N	2.21	-0.06	-0.06	m
		Ga-O	1.96	-0.04	-0.04
GaC10N2H15O9	Ga(III)(EDTA) (EDTAGA01)	Ga-O	1.93	-0.01	-0.02	jj
		Ga-O	1.95	0.12	0.15
		O-Ga-O	94.99	-15.75	-8.39
		Ga-N	2.08	0.02	0.00
GaC6O12	Ga(III)O6(3-) (COKFIR)	Ga-O	1.97	0.02	0.01	jj
		O-Ga-O	82.59	-0.75	0.56
GaF	Gallium fluoride	Ga-F	1.77	0.00	0.00	cccc
GaC2H6F2	Ga(III)C2F2(-) (CUPQUZ)	Ga-F	1.84	-0.03	-0.03	jj
		F-Ga-F	98.74	3.83	4.07
		Ga-C	1.97	0.02	0.01
		C-Ga-F	106.98	0.10	0.94
GaC2NH6F2	[Ga(III)F2.(Me2N)](+)	Ga-F	1.75	0.00	-0.03	m
		Ga-N	1.96	-0.03	-0.02
GaF3	Gallium trifluoride	Ga-F	1.73	0.03	0.00	iiii
GaF6	Ga(III)F6(3-) (BUYFOQ01)	Ga-F	1.90	-0.03	-0.03	jj
GaC3H9SO2	Ga(CH3O)2(CH3S)	Ga-O	1.82	0.00	-0.01	m
		Ga-S	2.20	0.04	-0.01
GaH2SF2	[Ga(III)F2](+).H2S	Ga-F	1.75	0.00	-0.02	m
		Ga-S	2.39	-0.07	-0.09
GaC15N3H30S6	Ga(III)S6 (EDTCGA01)	Ga-S	2.46	-0.01	-0.04	jj
		S-Ga-S	73.79	-1.25	-0.90
GaCl	Gallium chloride	Ga-Cl	2.20	0.05	-0.01	cccc
GaC3H9Cl	Chlorotrimethyl gallium, anion	Ga-Cl	2.38	-0.10	-0.08	H
		Ga-C	2.05	-0.03	-0.05
GaC2H6Cl2	Dichlorodimethyl gallium, anion	Ga-Cl	2.28	-0.06	-0.03	H
		Ga-C	1.98	0.01	0.00
GaC5N2H15Cl2	Ga(III)CNCl2 (AFAJUM)	Ga-Cl	2.20	-0.06	-0.03	jj
		Cl-Ga-Cl	105.60	4.02	6.40
		Ga-N	2.02	0.07	0.08
		Ga-C	1.93	0.02	0.02
GaC10N2H23Cl2	Ga(III)N2Cl2 (ABISOT)	Ga-Cl	2.21	-0.08	-0.03	jj
		Cl-Ga-Cl	106.97	4.91	5.61
		Ga-N	2.02	0.04	0.04
		N-Ga-Cl	102.55	-3.76	-6.93
GaCl3	Gallium trichloride	Ga-Cl	2.14	-0.05	-0.04	m
GaCH3Cl3	Trichloromethyl gallium, anion	Ga-Cl	2.22	-0.05	-0.01	H
		Ga-C	1.93	0.04	0.04
GaNH3Cl3	Gallium trichloride-ammonia	Ga-N	2.06	0.00	0.04	g
		Ga-Cl	2.14	-0.03	-0.01
		Cl-Ga-Cl	86.25	20.67	18.34
GaCl4	Ga(III)Cl4(-) (AMIFIL)	Ga-Cl	2.13	0.02	0.05	jj
GaCl4	Gallium tetrachloride, anion	Ga-Cl	2.17	-0.02	0.01	H
Ga2C14N4H26	Ga(III)2N4C4 (DMPZGA)	Ga-Ga	3.84	-0.16	-0.05	jj
		Ga-C	1.96	0.03	0.01
		C-Ga-Ga	120.73	-3.35	-1.79
		Ga-N	1.99	0.02	0.00
Ga2O	Gallium(I) oxide	Ga-O	1.82	-0.06	-0.04	g
		Ga-O-Ga	142.90	36.93	37.95
Ga2C10N2H24O2	Ga(III)2N2O2C4 (BARNEO)	Ga-N	2.05	-0.04	-0.02	jj
		Ga-C	1.98	0.00	-0.01
		C-Ga-N	106.83	-1.28	-1.11
		Ga-O	1.89	0.05	0.05
Ga2C6H12O4	Ga(III)2O4C4 (DMGAOX)	Ga-O	2.05	-0.03	-0.04	jj
		O-Ga-O	78.47	3.89	7.20
		Ga-C	1.95	0.01	0.00
Ga2H4Cl2	Ga2Cl2H4	Ga-Ga	3.24	0.60	0.46	I
		Ga-Cl	2.35	0.13	0.06
		Ga-H	1.56	2.51	2.74
Ga2Cl6	Gallium trichloride, dimer	Ga-Cl(b)	2.30	-0.05	0.02	ppp
		Ga-Cl(t)	2.10	-0.01	0.00
GeH4	Germane	Ge-H	1.53	-0.01	0.00	J
GeCH6	Methylgermane	Ge-C	1.95	-0.01	0.01	qqq
		Ge-H	1.53	-0.01	0.00
		C-H	1.08	0.01	0.01
GeC2H8	Ethylgermane	Ge-C	1.95	0.00	0.03	d
		C-C	1.54	-0.03	-0.03
		Ge-C-C	112.20	-2.34	0.09
		Ge-H	1.52	-0.01	0.00
		H-Ge-C	109.70	-0.53	-1.74
GeC2H8	Dimethylgermane	Ge-H	1.53	-0.01	-0.02	K
		H-Ge-H	108.70	1.40	4.46
		Ge-C	1.95	-0.01	0.00
		C-Ge-C	110.00	0.06	-1.84
GeC3H10	Trimethylgermane	Ge-H	1.52	0.00	-0.01	d
		Ge-C	1.95	-0.01	0.00
		H-Ge-C	109.30	0.00	0.92
GeC4H12	Tetramethylgermanium	Ge-C	1.95	0.00	0.00	L
		C-H	1.12	-0.03	-0.03
GeCNH3	Cyanogermane	Ge-C	1.92	-0.05	-0.04	d
		C-N	1.16	0.00	0.00
GeN3H3	Germylazide	Ge-H	1.50	0.01	0.02	M
		Ge-N	1.87	0.01	-0.02
GeO	Germanium oxide	Ge-O	1.62	-0.06	-0.03	cccc
GeCNH3O	Germyl isocyanate	Ge-H	1.53	-0.01	-0.01	N
		Ge-N	1.83	-0.04	-0.04
GeC15H21O6	GeO6(+) (ACACGE)	Ge-O	1.87	-0.09	0.00	jj
		O-Ge-O	93.05	3.05	0.69
GeF	Germanium fluoride	Ge-F	1.75	-0.20	0.00	O
GeH3F	Fluorogermane	Ge-F	1.73	-0.22	0.04	g
		Ge-H	1.52	0.01	-0.01
		F-Ge-H	106.00	3.39	2.05
GeCH5F	Methylgermanium fluoride dihydri	Ge-F	1.74	-0.23	0.04	kkkk
		Ge-C	1.93	0.02	0.00
		C-Ge-F	106.05	2.11	-1.77
		Ge-H	1.52	0.01	-0.02
		C-Ge-H	113.92	-4.83	-1.26
GeC6NH12O3F	GeNO3F (GAQMEQ)	Ge-F	1.78	-0.38	-0.09	jj
		Ge-O	1.77	-0.04	0.02
		F-Ge-O	91.37	5.57	5.52
		Ge-N	2.01	0.19	0.18
GeC12H8O4F	GeN4F(-) (BEGLII)	Ge-F	1.73	-0.34	-0.02	jj
		Ge-O	1.84	-0.02	0.03
		O-Ge-F	100.09	-4.18	-8.95
GeF2	Germanium difluoride	Ge-F	1.73	-0.11	0.02	iiii
		F-Ge-F	97.20	-2.96	0.12
GeC2H6F2	Dimethylgermanium difluoride	Ge-F	1.74	-0.28	0.00	P
		F-Ge-F	105.40	0.87	-1.56
		Ge-C	1.93	0.04	-0.04
		C-Ge-F	107.40	2.10	0.11
GeC14N2H24O2F2	GeC2O2F2 (LIBZAX)	Ge-F	1.80	-0.35	-0.07	jj
		Ge-O	2.19	-0.15	-0.06
		O-Ge-F	90.30	-9.23	-14.05
		Ge-C	1.95	0.08	0.01
GeCH3F3	Trifluoromethylgermane	Ge-C	1.90	0.07	-0.04	g
		Ge-F	1.71	-0.29	0.00
		F-Ge-C	113.20	-2.57	-0.02
GeC10N2H10F4	GeF4N2 (HUMCOH)	Ge-F	1.77	-0.29	-0.04	jj
		F-Ge-F	89.93	-0.01	-1.28
		Ge-N	2.02	0.18	0.06
GeF6	GeF6(2-) (IWOQOA)	Ge-F	1.78	-0.20	0.00	jj
GeC3F11	GeC3F2(-) (FEXFUJ)	Ge-F	1.80	-0.37	-0.03	jj
		Ge-C	1.97	0.14	0.02
		C-Ge-F	92.14	-1.44	0.09
GeSiH6	Germylsilane	Ge-Si	2.36	0.00	3.40	d
		Ge-H	1.53	-0.01	-0.03
		Si-H	1.48	-0.02	0.00
GeSiF6	GeF3-SiF3	Ge-Si	2.41	0.05	-0.35	m
		Ge-F	1.76	-0.36	-0.02
		Si-F	1.60	-0.04	-0.05
GeS	Germanium sulfide	Ge-S	2.01	0.03	0.00	cccc
GeCNH3S	Germyl isothiocyanate	Ge-H	1.52	0.00	0.00	g
		Ge-N	1.82	-0.01	-0.03
		H-Ge-N	106.90	0.17	-0.87
		C-N	1.14	0.04	0.04
GePH3SF2	Difluoro(germylthio)phosphine	Ge-S	2.26	0.00	-0.01	g
		P-S	2.12	0.00	-0.05
		Ge-S-P	99.00	1.99	2.17
		Ge-H	1.54	-0.02	-0.01
		S-Ge-H	110.00	6.93	2.44
		P-F	1.59	-0.02	-0.01
		S-P-F	99.90	5.82	1.72
GeC6N2H6S2	GeC2S2 (ASOWAG)	Ge-S	2.29	-0.03	-0.01	jj
		Ge-C	1.94	-0.03	-0.04
		C-Ge-S	113.89	0.50	0.08
GeH3Cl	Chlorogermane	Ge-Cl	2.15	0.04	0.04	qqq
		Ge-H	1.54	-0.03	-0.02
		H-Ge-H	111.00	2.57	3.28
GeC3H9Cl	Trimethylchlorogermane	Ge-Cl	2.17	0.02	0.03	Q
		Ge-C	1.94	-0.02	-0.03
		C-Ge-Cl	106.60	-2.08	-1.32
GeC12H8ClO4	GeO4Cl(-) (CLDXGE)	Ge-Cl	2.18	-0.05	-0.05	jj
		Ge-O	1.84	-0.04	0.03
		O-Ge-Cl	102.71	-5.79	-8.45
GeClF3	Chlorotrifluorogermane	Ge-Cl	2.07	0.07	-0.01	d
		Ge-F	1.69	-0.31	0.00
		F-Ge-F	107.50	4.58	1.92
GeC12H8S2ClO2	GeS2O2Cl(-) (CUTKOR)	Ge-O	1.90	-0.05	0.00	jj
		Ge-S	2.23	-0.04	0.00
		O-Ge-S	89.42	0.45	-1.35
		Ge-Cl	2.19	-0.02	-0.02
GeCl2	GeCl2 (DIOXGC)	Ge-Cl	2.31	-0.09	-0.13	jj
		Cl-Ge-Cl	95.23	4.56	5.26
GeCl2	Germanium dichloride	Ge-Cl	2.19	0.04	0.00	iiii
		Cl-Ge-Cl	100.40	-0.20	0.06
GeC2H6Cl2	Dimethylgermanium dichloride	Ge-Cl	2.14	0.01	0.02	R
		Cl-Ge-Cl	105.00	-1.98	1.55
		Ge-C	1.93	-0.04	-0.04
		C-Ge-Cl	108.00	-0.48	-0.19
GeC4H8S3Cl2	GeCl2S2 (CTTGER)	Ge-Cl	2.15	0.00	0.00	jj
		Cl-Ge-Cl	97.76	-3.07	3.95
		Ge-S	2.19	-0.04	0.01
GeCl3	GeCl3(-) (FASSUO)	Ge-Cl	2.31	-0.03	-0.03	jj
		Ge-Cl	2.30	-0.01	-0.01
		Cl-Ge-Cl	100.84	-0.69	0.18
GeHCl3	Trichlorogermane	Ge-Cl	2.11	-0.01	0.01	d
GeCH3Cl3	Trichloromethylgermane	Ge-Cl	2.13	-0.02	0.00	d
		C-Ge-Cl	106.00	7.78	5.07
GeC3H5Cl3O2	GeCCl3 (BOSBIU01)	Ge-Cl	2.13	-0.02	0.00	jj
		Cl-Ge-Cl	106.46	9.34	2.91
		Ge-C	1.95	-0.03	-0.04
GeCl4	Germanium tetrachloride	Ge-Cl	2.11	-0.03	-0.01	S
MnGeC8O5F9	Mn(CO)5Ge (BUSVOA)	Mn-Ge	2.41	-0.01	0.00	jj
		Mn-C	1.86	0.02	0.01
		C-Mn-Ge	86.89	-0.14	0.78
		Mn-C'	1.86	-0.01	-0.02
Ge2H6	Digermane	Ge-Ge	2.40	0.03	0.08	qqq
		Ge-H	1.54	-0.02	-0.01
		H-Ge-H	106.40	3.10	4.40
Ge2C12H30	Hexaethyl digermane	Ge-Ge	2.49	-0.04	0.00	m
		Ge-C	2.01	-0.04	-0.05
Ge2C6H18O	Bis(trimethylgermanium) oxide	Ge-O	1.77	-0.11	-0.03	T
		Ge-O-Ge	141.00	39.11	26.89
		Ge-C	1.98	-0.03	-0.05
Ge2P2H6F2	1,1-Difluoro-2,2-digermyldiphosp	P-F	1.58	0.00	0.00	g
		P-P	2.18	-0.30	0.02
		P-P-F	98.90	10.65	1.17
		Ge-P	2.32	-0.04	-0.03
		Ge-P-P	95.70	30.51	4.37
		Ge-P-Ge	98.60	27.52	8.87
		Ge-H	1.51	0.01	0.02
Ge2C4H4Cl4	Ge2C4Cl4 (CGECHD10)	Ge-Cl	2.14	0.00	0.00	jj
		Ge-C	2.00	-0.11	-0.10
		C-Ge-Cl	109.83	-1.41	-0.67
Ge3PH9	Trigermylphosphine	P-Ge	2.31	-0.04	-0.01	g
		Ge-P-Ge	95.70	23.46	8.84
		Ge-H	1.49	0.03	0.04
		P-Ge-H	110.30	-3.17	-4.37
Ge3C3H6Cl6	Ge3C3Cl6 (FITGOF)	Ge-Cl	2.14	0.02	0.01	jj
		Cl-Ge-Cl	104.27	2.21	3.45
		Ge-C	1.93	-0.02	-0.03
AsH2	Arsine radical	As-H	1.52	-0.01	0.00	g
		H-As-H	90.70	6.45	5.29
AsH3	Arsine	As-H	1.51	0.01	0.00	U
		H-As-H	92.08	2.82	3.79
C3AsH9	Trimethylarsine	As-C	1.96	0.02	-0.01	ppp
		C-As-C	96.00	4.28	5.30
C4AsH12	As(V)C4(+) (MASINC10)	As-C	1.96	-0.07	-0.08	jj
AsNH4	AsH2-NH2	As-N	1.90	-0.08	-0.12	m
C3AsNH6	As(III)C3 (CNMARS)	As-C	1.93	0.04	0.01	jj
		C-As-C	104.77	-2.93	-1.95
C3AsN3	Arsenic tricyanide	As-C	1.90	-0.03	-0.04	ppp
		C-As-C	92.00	5.64	7.47
		As-C-N	171.00	5.56	6.30
C3AsH9O	As(V)C3O (ASOXCA)	As-O	1.66	-0.06	-0.03	jj
		As-C	1.86	0.07	0.05
		C-As-O	112.46	0.32	2.05
AsH3O3	As(OH)3	As-O	1.83	-0.05	-0.07	m
C6AsH7O3	As(V)O3C (ARSACP)	As-C	1.91	-0.03	-0.04	jj
		As-O	1.73	0.05	0.05
		O-As-C	106.59	-5.38	-8.10
		As=O	1.62	-0.05	-0.05
AsH2O4	As(V)O4(-) (DAYQAV)	As-O	1.70	0.14	0.14	jj
		As=O	1.66	-0.07	-0.06
		O-As=O	105.37	3.09	0.99
C4AsH9O5	As(V)O5 (HTOASP)	As-O	1.79	0.04	0.02	jj
		O-As-O	89.03	-1.38	-2.49
		As-O	1.71	0.07	0.06
AsF3	Arsenic trifluoride	As-F	1.71	0.01	0.01	ppp
		F-As-F	96.20	1.63	3.63
AsF5	Arsenic pentafluoride	As-F(ax)	1.71	-0.04	-0.07	qqq
		As-F(eq)	1.66	0.01	-0.01
AsF6	As(V)F6(-) (BONMOG)	As-F	1.70	0.02	0.00	jj
C3AsF9	Triperfluoromethylarsine	As-C	2.05	-0.06	-0.07	ppp
		C-As-C	100.00	-3.27	-0.54
Si3AsH9	Trisilylarsine	As-Si	2.35	-0.04	-0.02	g
		Si-As-Si	94.10	7.32	11.73
		Si-H	1.47	0.00	0.03
C4AsN2H10Cl	As(III)N2Cl (LEWVIS)	As-Cl	2.39	-0.18	-0.11	jj
		As-N	1.77	0.07	-0.03
		N-As-Cl	100.95	2.49	5.17
AsCl3	Arsenic trichloride	As-Cl	2.16	0.01	0.02	ppp
		Cl-As-Cl	98.70	-0.29	1.64
C3AsNH9Cl3	As(III)NCl3 (ASCTMA)	As-Cl	2.19	0.01	0.00	jj
		As-Cl	2.38	-0.20	-0.16
		Cl-As-Cl	93.50	1.48	5.42
		As-N	2.29	0.04	0.14
AsCl5	Arsenic pentachloride	As-Cl(eq)	2.21	-0.06	-0.05	m
		As-Cl(ax)	2.28	-0.10	-0.07
C2As2H6	AsAsC (ARSMET)	As-As	2.40	-0.10	-0.27	jj
		As-C	2.17	-0.21	-0.22
		C-As-As	97.04	10.06	7.46
As2O2F8	As(V)F4O2(2-) (PYDFAS)	As-As	2.69	0.11	0.14	jj
		As-F	1.77	-0.03	-0.04
		F-As-As	134.20	-0.40	-2.29
		As-F	1.71	0.02	0.01
		As-O	1.81	0.03	0.01
		O-As-As	42.00	-1.69	-3.18
C4As2F12	As(III)2C4 (HIRCIU)	As-As	2.46	0.15	-0.01	jj
		As-C	2.01	-0.01	-0.02
		C-As-As	91.92	3.45	6.68
C4As2H12S2	As(V)(III)C4S2 (DMSARS)	As-As	3.35	0.24	0.25	jj
		As-C	1.95	-0.01	-0.05
		C-As-As	141.88	-8.08	-7.34
		As-S	2.21	0.04	0.07
		S-As-As	42.50	-4.19	-3.46
TiC10As2H10F12	Ti(IV)Cp2F2 (VAJXEJ)	Ti-C	2.36	0.05	0.29	jj
		Ti-As	3.80	-0.02	-0.57
		As-Ti-C	84.86	-3.15	2.33
		Ti-F	2.00	0.06	0.11
		F-Ti-C	84.11	9.16	7.03
TiC18As2H34S2C	Ti(IV)As2S2Cl2 (CIRHUG)	Ti-As	2.69	0.01	0.02	jj
		Ti-Cl	2.32	-0.07	0.14
		Cl-Ti-As	83.64	2.36	-6.14
		Ti-S	2.33	-0.03	-0.10
		S-Ti-As	85.80	1.02	2.85
C5As3H9S3	As(III)S2C (MARSTA)	As-As	3.65	0.00	0.02	jj
		As-S	2.24	0.00	0.04
		S-As-As	35.62	-0.34	0.85
		As-C	1.99	0.00	-0.05
C2As4H4O4	As(III)O2C (ASOXAD)	As-As	3.39	-0.08	-0.06	jj
		As-C	1.96	0.01	0.01
		C-As-As	30.64	2.08	1.42
		As-O	1.80	0.00	0.02
As4O6	As4O6	As-O	1.84	-0.05	-0.03	m
C5As5H15	As(III)As2C (ASMETH)	As-As	2.44	0.09	-0.01	jj
		Al-As-As	99.99	5.75	6.54
		As-C	1.96	0.03	0.01
H2Se	Hydrogen selenide	SeH	1.46	0.00	0.00	ppp
		HSeH	91.00	2.77	-1.22
CSe	Selenium carbide	Se-C	1.68	-0.10	-0.03	cccc
CH4Se	Methylselenium hydride	C-Se	1.96	-0.02	-0.01	qqq
		C-H	1.09	0.00	0.01
		Se-H	1.47	-0.01	-0.01
C2H6Se	Ethyl selanol (anti)	Se-H	1.44	0.03	0.03	V
		Se-C	1.96	0.01	0.01
		H-Se-C	93.50	1.91	0.06
		Se-C-C	108.70	-0.65	0.75
C2H6Se	Dimethylselenium	Se-C	1.94	0.00	0.01	W
		C-Se-C	96.20	2.37	0.97
C4H4Se	Selenophene	Se-C2	1.85	0.04	0.04	d
		C5-Se-C2	87.80	-1.20	-1.12
		C2-C3	1.37	-0.02	-0.02
		Se-C2-C3	111.60	-0.22	-0.09
		C2-H	1.07	-0.01	0.01
		Se-C2-H2	121.70	-2.22	-0.10
C4H8Se	Tetrahydroselenophene	Se-C2	1.96	0.00	0.01	d
		C5-Se-C2	90.70	0.64	0.91
		C2-C3	1.55	-0.03	-0.02
		Se-C2-C3	104.00	2.15	2.40
NH3Se	SeH-NH2	Se-N	1.91	-0.03	-0.03	m
CNHSe	Isoselenocyanic acid (Se=C=N-H)	Se=C	1.72	0.02	0.01	g
		C=N	1.19	-0.01	-0.01
		N-H	0.99	-0.03	-0.01
SeO	Selenium oxide	Se-O	1.66	-0.05	-0.04	X
CSeO	Carbon oxyselenide	C-O	1.16	0.00	0.00	yyy
		C-Se	1.71	0.00	0.00
SeO2	Selenium dioxide	Se-O	1.61	-0.01	-0.01	cccc
		O-Se-O	113.80	-7.06	-8.64
SeO3	Selenium trioxide	Se-O	1.69	-0.10	-0.09	g
H6SeO6	Selenic acid (Se(OH)6)	Se-O	1.86	-0.06	-0.07	m
CSeF2	Selenocarbonyl difluoride	C=Se	1.74	-0.02	-0.01	g
		C-F	1.31	0.00	0.00
SeOF2	Selenyl fluoride	Se-O	1.58	0.02	0.03	qqq
		Se-F	1.73	-0.01	0.00
		F-Se-O	104.80	-5.51	-8.45
		F-Se-F	92.20	2.05	0.99
SeO2F2	Selenoyl fluoride (SeO2F2)	Se-F	1.69	0.00	0.01	g
		F-Se-F	94.10	2.18	4.27
		Se-O	1.57	0.01	0.01
		O-Se-O	126.20	3.87	0.61
SeF4	Selenium tetrafluoride	SeF	1.77	-0.04	-0.04	ppp
		FSeF	169.20	28.58	66.17
		SeF'	1.68	0.03	0.05
		F'SF'	100.55	-16.52	-22.95
SeF6	Selenium hexafluoride	Se-F	1.69	0.00	0.00	Y
SeF6	SeF6(=)	Se-F	2.02	-0.17	-0.19	m
C2SeF6	Diperfluoromethyl selenide	Se-C	1.96	0.03	0.00	ppp
		C-Se-C	104.00	-7.44	-5.95
SiSe	Silicon selenide	Se-Si	2.06	0.00	-0.01	d
Si2H6Se	Disilyl selenide	Se-Si	2.27	-0.07	0.04	ppp
		Si-Se-Si	97.00	4.60	-2.91
PHSeF2	Difluorophosphine selenide	P=Se	2.03	-0.03	-0.06	g
		P-F	1.56	0.01	0.03
		Se=P-F	116.80	-0.04	0.90
		P-H	1.42	0.04	0.05
		Se=P-H	118.60	9.04	4.48
		F-P-F	98.10	-5.52	-6.23
CSeS	Carbon sulfide selenide	C-S	1.53	0.00	0.00	d
		C-Se	1.70	0.00	0.00
SeCl2	Selenium dichloride	Se-Cl	2.16	0.08	0.07	g
		Cl-Se-Cl	99.60	-0.55	0.03
SeCl2O	Selenyl chloride	Se=O	1.57	0.02	0.04	jj
		Se-Cl	2.23	0.06	0.04
		O=Se-Cl	106.00	-4.09	-5.64
		Cl-Se-Cl	96.90	0.72	3.58
SeCl6	SeCl6(=)	Se-Cl	2.51	-0.10	-0.12	m
GeSe	Germanium selenide	Ge-Se	2.13	-0.46	0.23	d
C2H6Se2	Me-Se-Se-Me	Se-C	1.95	-0.01	0.00	ppp
		Se-Se	2.33	0.10	0.06
		Se-Se-C	99.00	1.36	1.70
MnC7H10Se2ClO3	Mn(CO)3ClSe2 (GONTIM)	Se-Se	3.46	0.08	0.22	jj
		Mn-Se	2.47	-0.01	0.02
		Mn-Se-Se	45.74	-1.79	-2.93
		Mn-Cl	2.40	-0.15	-0.15
		Cl-Mn-Se	82.69	0.61	-7.03
GeC7H16Se2	Tetramethyldiselenagermacyclohex	Se-C	1.97	-0.01	-0.01	Z
		Ge-Se	2.35	-0.11	0.02
		Ge-Se-C	92.40	3.44	4.49
		Se-Ge-Se	120.00	-6.81	-13.06
		Ge-C'	1.97	-0.01	-0.04
		Ge-C"	1.95	0.00	-0.03
		C'-Ge-C"	111.50	-5.15	-1.00
P4Se3	P4Se3	P1-Se	2.31	0.06	0.00	AA
		Se-P1-Se	99.70	-2.66	4.54
		P2-Se	2.31	-0.06	0.07
		P2-Se-P1	99.50	-2.07	-4.31
Se4Cl16	Se4Cl16	Se-Se	4.25	-0.19	-0.14	m
		Se-Cl	2.81	-0.18	-0.22
		Se-Cl'	2.25	0.00	0.00
HBr	Hydrogen bromide	HBr	1.42	0.04	0.03	cccc
BrHe	Helium bromide anion	He-Br	4.16	-0.36	-0.41	b
LiBr	Lithium bromide	Li-Br	2.17	0.08	0.00	BB
CH3Br	Bromomethane	C-Br	1.93	0.01	0.01	qqq
		C-H	1.09	0.00	0.01
		H-C-Br	107.71	0.94	1.46
C2HBr	Bromoacetylene	H-C	1.05	-0.02	-0.02	CC
		C-C	1.20	0.01	0.00
		C-Br	1.79	-0.02	-0.02
CNBr	Cyanogen bromide	Br-C	1.79	0.00	0.00	a
		C-N	1.16	0.00	0.00
LiC15N3H15Br	Li(I)N3Br (JEPROL)	Li-Br	2.42	0.08	0.10	jj
		Li-N	2.07	0.15	0.09
		N-Li-Br	113.17	-22.31	-54.82
LiC21N3H27Br	Li(I)N3Br (GAJYEV)	Li-Br	2.52	0.00	-0.01	jj
		Li-N	2.07	0.16	0.12
		N-Li-Br	110.07	-4.49	-8.62
C2HBrO	Bromoketene	C-Br	1.88	-0.01	-0.01	DD
		C-H	1.08	0.00	0.00
		H-C-Br	124.45	-9.76	-9.23
		C=C	1.32	0.00	0.00
		Br-C=C	118.45	0.95	2.60
		C=O	1.16	0.00	0.00
C2H3BrO	Acetyl bromide	C-C	1.52	-0.04	-0.03	qqq
		C-Br	1.97	0.00	0.03
		Br-C-C	111.00	3.02	-0.19
		C-O	1.18	0.00	0.00
		C-C-O	127.10	2.40	1.50
NBrO	BrNO	Br-N	2.14	-0.03	-0.09	qqq
		N-O	1.15	0.00	0.00
		Br-N-O	114.50	-1.03	5.47
LiC8H20BrO4	Li(I)O4Br (CESJUF)	Li-Br	2.56	-0.13	-0.17	jj
		Li-O	2.06	0.18	0.19
		O-Li-Br	120.15	0.60	-1.94
LiH10BrO5	Li(+)(H2O)5.Br	Li-O	2.21	0.23	0.13	m
		Li-Br	3.19	-0.44	-0.36
BrF	Bromine fluoride	Br-F	1.76	0.00	0.01	a
BrO3F	Perbromyl fluoride	Br-F	1.71	-0.02	-0.01	g
		Br=O	1.58	-0.01	-0.09
		F-Br=O	103.30	-2.16	-3.14
BrF3	Bromine trifluoride	Br-F	1.72	0.03	0.04	a
		Br-F'	1.81	0.00	-0.04
		F-Br-F'	86.21	-4.30	33.68
CBrF3	Trifluorobromomethane	C-Br	1.91	0.03	0.07	a
		C-F	1.33	-0.01	0.01
		F-C-Br	110.33	1.36	3.71
BrF5	Bromine pentafluoride	Br-F(ax)	1.70	0.02	0.08	g
		Br-F(eq)	1.77	0.00	-0.01
		F(ax)-B-F(eq	84.78	-2.00	3.83
BrNe	Neon bromide anion	Ne-Br	3.62	0.48	0.23	b
NaBr	Sodium bromide	Na-Br	2.50	-0.03	-0.51	BB
MgBr	Magnesium bromide	Mg-Br	2.36	0.10	0.03	a
MgC8H16BrO2	Mg(II)O2Br(+) (BASLIQ)	Mg-Br	2.54	-0.06	-0.22	jj
		Mg-O	2.07	-0.08	-0.12
		O-Mg-Br	97.69	29.14	26.76
MgC10H25BrO2	Mg(II)CBrO2 (EMGBRE10)	Mg-O	2.03	0.10	0.01	jj
		O-Mg-O	101.24	11.71	-1.63
		Mg-Br	2.48	0.14	0.00
			2.15	-0.06	-0.04
MgC10H25BrO2	EtMgBr.(Et2O)2	Mg-Br	2.48	0.14	0.00	EE
		Mg-C	2.16	-0.07	-0.05
		C-Mg-Br	124.00	9.22	11.55
		Mg-O	2.06	0.09	0.02
		O-Mg-C	95.58	-3.81	-5.09
		Mg-O	2.03	0.10	0.01
		O-Mg-Br	104.00	-9.70	-9.84
AlBr	Aluminum bromide	Al-Br	2.29	-0.10	0.00	a
SiBrF3	Trifluorobromosilane	Si-Br	2.16	0.01	-0.08	FF
		Si-F	1.56	0.00	0.00
		F-Si-Br	110.38	1.32	2.53
Si4C9H21Br	SiC3Br (BRMSAD)	SI-Br	2.20	0.01	0.06	jj
		Si-C	1.85	0.04	0.01
		C-Si-Br	110.16	-0.76	-2.88
		Si-Si	3.10	0.01	-0.09
SBrF5	Sulfur pentafluoride bromide	S-Br	2.30	0.01	-0.01	m
		S-F(eq)	1.65	-0.09	-0.07
		Br-S-F(eq)	90.95	-0.50	2.85
		S-F(ax)	1.64	-0.08	-0.05
PSBrF2	Thiophosphoryl monobromide diflu	P=S	1.88	-0.01	0.00	g
		P-F	1.54	0.01	0.01
		F-P-S	118.20	-1.02	-3.83
		P-Br	2.15	-0.01	0.03
		Br-P=S	118.20	6.52	3.62
BrCl	Bromine chloride	Br-Cl	2.14	0.01	0.04	a
CH2BrCl	Bromochloromethane	C-Cl	1.77	-0.01	0.00	GG
		C-Br	1.93	0.02	0.02
		Br-C-Cl	112.27	-0.56	-0.21
		C-H	1.07	0.02	0.03
BrAr	Argon bromide anion	Ar-Br	4.00	0.60	0.17	b
KBr	Potassium bromide	K-Br	2.87	-0.01	0.13	gggg
KH10BrO5	K(+)(H2O)5.Br	K-Br	3.27	0.00	0.00	m
CaBr	Calcium monobromide	Ca-Br	2.59	0.12	-0.01	eeeee
CaH10BrO5	Ca(++)(H2O)5.Br	Ca-O	2.43	-0.03	0.04	m
		Ca-Br	2.73	-0.01	-0.05
ScBr	Scandium(I) bromide	Sc-Br	2.40	-0.01	-0.07	m
ScBrO	Scandium(III) oxide bromide	Sc=O	1.69	-0.03	-0.02	m
		Sc-Br	2.51	-0.17	-0.05
		O=Sc-Br	123.17	56.85	-15.63
ScBrClF	Scandium F Cl Br	Sc-F	1.85	0.16	-0.01	hhhhh
		Sc-Cl	2.32	0.04	0.02
		Sc-Br	2.46	-0.10	0.00
TiBr	Titanium(I) bromide	Ti-Br	2.35	-0.10	-0.01	m
VBr	Vanadium(I) bromide	V-Br	2.39	-0.13	-0.05	m
VBrO2	Vanadium(V) bromide dioxide	V-Br	2.33	-0.01	-0.03	m
		V=O	1.61	-0.07	-0.04
VC9NH10BrO6	V(IV)O5N (AVIDUE)	V-N	2.05	0.12	-0.10	jj
		V=O	1.58	-0.01	-0.01
		O-V-N	102.78	-3.09	6.98
		V-O(CO)	2.06	-0.10	0.02
		V-O(C)	1.93	-0.08	-0.15
		V-O(H2)	2.09	0.01	0.03
CrBr	Chromium(I) bromide	Cr-Br	2.29	-0.12	-0.07	m
MnBr	Manganese(I) bromide	Mn-Br	2.25	0.03	0.31	m
FeBr	Iron(I) bromide	Fe-Br	2.23	0.17	-0.03	m
FeC6H5BrO3	FeC6Br (ALCFEA)	Fe-Br	2.50	-0.05	-0.04	jj
		Fe-C(C2)	2.13	-0.01	0.01
		C-Fe-Br	88.57	-0.51	20.31
		Fe-C(O)	1.79	0.02	0.04
		Fe-C(O)	1.79	-0.01	0.04
FeH10BrO5	Fe(II)(H2O)5.Br	Fe-Br	2.42	0.01	0.05	m
		Fe-O	2.06	0.03	0.01
FeC4H8BrO7	Diaqua-bromo-(oxydiacetato-O,O',	Fe-Br	2.37	-0.07	0.01	HH
		Fe-O	2.00	-0.13	-0.15
		Br-Fe-O	105.60	61.38	-7.03
CoBr	Cobalt(I) bromide	Co-Br	2.21	-0.06	-0.21	m
CoBrO	Cobalt(III) oxide bromide	Co=O	1.60	-0.03	0.00	m
		Co-Br	2.19	-0.03	-0.56
CoC4N4H8BrO5	Co(III)N4BrO (BUKPIG)	Co-Br	2.36	-0.06	-0.22	jj
		Co-O	1.96	0.18	0.15
		Co-N	1.91	0.01	-0.06
CoCH3BrOF	Methyl cobalt oxide fluoride bro	Co-O	1.60	-0.04	-0.02	hhhhh
		Co-F	1.75	-0.04	-0.05
		Co-Br	2.26	0.00	0.32
		Co-C	1.96	-0.23	0.03
CoPNH4SBr	Cobalt PH2 NH2 S Br	Co-N	1.79	0.10	0.08	hhhhh
		Co-Br	2.29	-0.04	-0.02
		Co-P	2.29	-0.05	-0.09
		Co-S	1.99	0.24	0.17
NiBr	Nickel(I) bromide	Ni-Br	2.20	0.01	0.01	m
NiCH3Br	Methyl nickel(II) bromide	Ni-Br	2.19	0.04	0.03	m
		Ni-C	1.85	0.08	0.06
		Br-Ni-C	107.65	73.09	-4.28
NiHSBr	Nickel SH Br	Ni-Br	2.24	-0.02	-0.01	hhhhh
		Ni-S	2.09	0.01	0.04
NiPNH5SBr	Nickel PH2 NH2 SH Br	Ni-P	2.30	-0.15	-0.02	hhhhh
		Ni-Br	2.33	-0.05	-0.08
		Ni-S	2.20	-0.12	-0.01
		Ni-N	1.83	0.00	0.04
NiC8N2H20S3Br	Ni(II)S3N2Br(+) (BRUCUB)	Ni-Br	2.58	-0.25	-0.15	jj
		Ni-N	2.07	-0.03	0.00
		N-Ni-Br	89.93	-3.45	-19.65
		Ni-S	2.39	-0.15	-0.09
		S-Ni-Br	89.38	3.08	12.87
		Ni-S'	2.44	-0.14	-0.12
CuBr	Copper(I) bromide	Cu-Br	2.20	0.09	-0.07	m
CuBrO	Copper(III) oxide bromide	Cu=O	1.70	-0.06	0.15	m
		Cu-Br	2.21	0.40	0.62
CuC8N2H20S3Br	Cu(II)S3N2Br(+) (BRUCUA)	Cu-Br	3.13	-0.36	-0.74	jj
		Cu-N	2.03	0.21	0.32
		N-Cu-Br	80.63	9.58	-13.73
		Cu-S	2.34	0.29	-1.10
		S-Cu-Br	90.25	-9.38	45.16
		Cu-S'	2.58	0.01	1.69
ZnC12N4H30Br	Zn(II)N4Br(+) (DAEAZN)	Zn-Br	2.45	-0.11	-0.08	jj
		Zn-N	2.11	0.04	0.06
		N-Zn-Br	97.41	-0.23	-0.18
GaBr	Gallium bromide	Ga-Cl	2.35	0.08	0.00	cccc
GeH3Br	Bromogermane	Ge-Br	2.30	0.08	0.02	g
		Ge-H	1.53	-0.02	0.00
		H-Ge-Br	106.30	-1.43	-0.20
GeC3H9Br	Bromotrimethylgermane	Ge-Br	2.32	0.06	0.02	d
		Ge-C	1.94	-0.01	-0.01
		Br-Ge-C	106.30	-1.33	0.17
GeC6NH12BrO3	GeO3Br (BUWCUR)	Ge-Br	2.36	-0.06	-0.11	jj
		Ge-O	1.81	-0.09	0.00
		O-Ge-Br	95.68	-1.19	2.19
		Ge-N	2.08	0.03	0.09
GeC12H8BrO4	GeO4Br(-) (CUTLAE)	Ge-Br	2.32	0.02	-0.04	jj
		Ge-O	1.81	-0.03	0.04
		O-Ge-Br	108.16	4.85	6.81
GeC5NH12S2Br	GeC2S2Br (KADKOP)	Ge-Br	2.42	0.01	-0.06	jj
		Ge-S	2.22	0.01	0.05
		S-Ge-Br	89.43	3.03	13.69
		Ge-C	1.96	-0.04	-0.06
C12AsH10Br	As(III)C2Br (BROPAR)	As-Br	2.40	-0.06	-0.03	jj
		As-C	1.96	0.00	-0.04
		C-As-Br	95.19	3.87	4.64
C5AsNH10S2Br	As(III)BrS2(+) (EDTCAS)	As-Br	2.40	-0.20	-0.15	jj
		As-S	2.27	0.08	0.09
		S-As-Br	99.50	6.40	8.97
Br2	Bromine	BrBr	2.28	0.05	0.05	a
Li2Br2	Lithium bromide, dimer	Li-Br	2.44	0.02	-0.01	m
		Li-Br-Li	109.98	-17.62	-12.76
BeBr2	Beryllium dibromide	Be-Br	1.91	0.02	0.01	a
CH2Br2	Dibromomethane	C-H	1.08	0.02	0.02	qqq
		H-C-H	113.60	-2.39	-3.65
		C-Br	1.93	0.01	0.01
		Br-C-H	106.49	2.00	2.35
Li2C12N4H32Br2	Li(I)2Br2N4 (SAJVEE01)	Li-Li	2.97	0.16	0.35	jj
		Li-Br	2.48	0.07	0.09
		Br-Li-Li	53.67	-0.59	-2.42
		Li-N	2.12	0.12	0.04
CBr2O	Carbonyl bromide	C-O	1.18	0.00	0.00	yyy
		C-Br	1.92	-0.01	0.01
		Br-C-Br	124.35	-2.37	0.37
C4Br2O2	1,2-Dibromocyclobutene-3,4-dione	C=C2	1.36	0.00	-0.01	II
		C2-C3	1.52	0.00	0.01
		C=C2-C3	94.40	-0.10	0.17
		C-Br	1.83	-0.01	0.00
		Br-C=C	133.00	2.36	3.41
		C-O	1.19	-0.01	-0.01
		O-C3-C2	135.00	1.96	2.16
BeC8H20Br2O2	Be(II)O2Br2 (QQQDPY01)	Be-Br	2.18	-0.11	-0.06	jj
		Br-Be-Br	111.54	5.29	9.40
		Be-O	1.65	0.07	0.04
Li2C12H24Br2O4	Li(I)2Br2O4 (DECXEO01)	Li-Li	3.21	0.49	0.41	jj
		Li-Br	2.52	0.16	0.31
		Br-Li-Li	51.13	-7.50	-7.75
		Li-O	2.01	0.06	0.11
Na2Br2	Sodium bromide, dimer	Na-Br	2.74	-0.11	0.04	gggg
		Br-Na-Br	101.60	-9.94	-12.84
MgBr2	Magnesium dibromide	Mg-Br	2.34	0.14	0.00	a
MgC8H20Br2O2	Mg(II)O2Br2 (MGBEET)	Mg-Br	3.03	0.00	0.00	jj
		Mg-Br	2.75	0.00	0.00
		Br-Mg-Br	89.04	0.01	0.01
		Mg-O	2.15	0.00	0.00
MgC10H22Br2O5	Mg(II)O5Br2 (GUPJAC)	Mg-Br	2.63	0.02	-0.09	jj
		Mg-O	2.25	0.00	-0.06
		O-Mg-Br	88.92	3.00	1.74
		Mg-O	2.19	0.05	-0.04
Si2C2H8Br2	SiH2CBr (ZUHPIB)	Si-Br	2.24	-0.04	-0.01	jj
		Si-C	1.85	0.02	0.01
		C-Si-Br	107.66	3.56	4.36
		Si-H	1.32	0.14	0.15
SBr2O	Thionyl bromide	S=O	1.45	0.00	-0.01	g
		S-Br	2.25	0.01	-0.08
		Br-S-O	107.60	-0.01	6.23
		Br-S-Br	2.25	0.01	-0.09
K2Br2	Potassium bromide, dimer	K-Br	3.20	-0.15	-0.05	gggg
		Br-K-Br	95.80	-10.33	9.41
CaBr2	Calcium dibromide	Ca-Br	2.62	0.04	-0.04	iiii
CaC12N2H18Br2O	Ca(II)N2O2Br2 (TAPKEA)	Ca-Br	2.89	-0.07	-0.14	jj
		Ca-O	2.34	0.01	0.03
		O-Ca-Br	94.58	-12.89	-19.45
		Ca-N	2.50	0.05	-0.28
TiBr2O	Titanium(IV) oxide dibromide	Ti-Br	2.38	0.02	0.01	m
		Ti=O	1.62	0.11	-0.02
CrBr2O2	Chromium(VI) dibromide dioxide	Cr-Br	2.28	-0.01	-0.12	m
		Cr=O	1.58	0.00	0.00
MnBr2	Manganese dibromide	Mn-Br	2.34	-0.10	-0.11	g
MnBr2O	Manganese(IV) oxide dibromide	Mn-O	1.55	0.02	0.01	m
		Mn-Br	2.24	-0.03	0.07
		O-Mn-Br	120.74	-7.45	4.02
MnH8Br2O4	Mn(II)(H2O)4Br2(trans)	Mn-Br	2.50	-0.10	-0.05	m
		Mn-O	2.10	-0.18	-0.02
FeBr2	FeBr2	Fe-Br	2.31	-0.02	-0.01	g
FeH8Br2O4	Fe(II)Br2.4(H2O)	Fe-O	2.07	0.09	0.00	m
		Fe-Br	2.50	-0.03	0.00
NiBr2	Nickel dibromide	Ni-Br	2.21	0.00	-0.03	g
NiBr2O	Nickel(IV) oxide dibromide	Ni=O	1.62	0.02	0.11	m
		Ni-Br	2.22	0.06	0.15
		O=Ni-Br	115.13	26.35	-63.12
NiC3H8Br2O2	Ni 2O and 2Br	Ni-O	2.07	-0.20	-0.04	m
		O-Ni-O	65.75	8.89	2.09
		Ni-Br	2.26	-0.04	0.04
		Br-Ni-O	164.30	-39.20	-73.20
		Br-Ni-O-O	-16.15	98.82	-94.02
		Br-Ni-O	98.86	-16.22	3.72
NiC4H12S2Br2	cis (Me2S)2NiBr2	Ni-S	2.29	-0.07	-0.13	m
		S-Ni-S	86.33	23.16	-3.64
		Ni-Br	2.33	-0.04	-0.02
		Br-Ni-S	173.76	-69.60	2.22
NiC4H12S2Br2	trans (Me2S)2NiBr2	Ni-S	2.26	-0.04	-0.11	m
		Ni-Br	2.35	-0.06	0.00
		Br-Ni-S	86.53	16.11	-2.18
NiC7H16S2Br2	Ni 2S and 2Br	Ni-S	2.28	-0.06	0.03	m
		S-Ni-S	81.92	18.40	8.57
		Ni-Br	2.33	-0.07	0.00
		Br-Ni-S	93.99	14.60	12.44
		Br-Ni-S-S	179.84	-65.80	-35.72
CuC6N2H16Br2	Cu(II)N2Br2 (BTMECU)	Cu-Br	2.42	0.03	-0.18	jj
		Br-Cu-Br	92.92	52.84	4.95
		Cu-N	2.10	-0.07	-0.07
		N-Cu-Br	91.63	12.35	-7.02
CuC7N2H10Br2	Cu(II)N2Br2 (BAEPYC)	Cu-Br	2.39	0.16	-0.11	jj
		Cu-N	44.01	18.17	-10.60
		N-Cu-Br	2.02	-0.02	-0.10
CuC6N3H15Br2	Cu(II)N3Br2 (BAZNCU)	Cu-Br	2.44	0.08	-0.16	jj
		Br-Cu-Br	93.28	23.77	20.44
		Cu-N	2.05	0.05	-0.04
		N-Cu-Br	166.25	-11.44	-6.48
		Cu-N'	2.23	-0.14	-0.05
CuC3NH6S2Br2	Cu(III)Br2(Me2N-CSS)	Cu-S	2.19	0.11	-0.26	ppp
		Cu-Br	2.31	0.55	0.03
ZnBr2	Zinc dibromide	Zn-Br	2.20	0.00	0.00	iiii
		Br-Zn-Br	180.00	0.00	0.00
ZnC5N2H14Br2	Zn(II)N2Br2 (CAHGIB)	Zn-Br	2.39	-0.07	-0.08	jj
		Br-Zn-Br	111.15	33.21	42.90
		Zn-N	2.00	0.08	0.06
ZnH4Br2O2	Zn(II)O2Br2 (CARYUP)	Zn-Br	2.33	-0.07	-0.03	jj
		Br-Zn-Br	120.84	35.85	39.22
		Zn-O	1.92	0.27	0.19
GeBr2	Germanium dibromide	Ge-Br	2.34	-0.13	-0.19	JJ
		Br-Ge-Br	101.20	23.68	32.71
C14As2H14Br2	As(V)C2Br3 (DMEASB)	As-C	1.92	0.01	-0.04	jj
		C-As-C	124.18	-3.37	-3.04
		As-Br	2.59	-0.13	-0.02
		Br-As-C	94.02	-5.14	-4.44
BBr3	Boron tribromide	B-Br	1.89	0.02	0.00	ppp
AlBr3	Aluminum tribromide	Al-Br	2.27	-0.16	-0.05	a
AlNH3Br3	Br3Al-NH3	Al-N	2.00	-0.05	-0.03	g
		Al-Br	2.26	-0.07	0.00
		Br-Al-Br	115.70	-0.97	-0.24
		N-H	1.06	-0.02	-0.02
		H-N-H	114.50	-4.73	-6.53
PBr3	Phosphorus tribromide	P-Br	2.22	0.01	-0.02	qqq
		Br-P-Br	101.00	2.55	3.48
PBr3O	Phosphorus oxybromide	P=O	1.46	0.02	0.03	g
		P-Br	2.17	-0.01	0.00
		O=P-Br	114.20	-0.38	0.34
PSBr3	Phosphorus thiotribromide	P=S	1.89	0.00	0.03	g
		P-Br	2.19	0.00	0.00
		S=P-Br	116.20	0.47	0.30
ScBr3	Scandium(III) tribromide	Sc-Br	2.44	-0.08	0.00	m
VBr3	Vanadium(III) tribromide	V-Br	2.29	-0.03	0.00	m
CrC6N3H15Br3	Cr(III)Br3N3(0) (MAMLER)	Cr-Br	2.44	-0.05	-0.11	jj
		Br-Cr-Br	98.58	-2.26	11.62
		Cr-N	2.10	0.09	-0.06
MnAlC6H3Br3O5	Mn(CO)4CBr (Al) (CMNCXA10)	Mn-Al	3.53	0.20	-0.15	jj
		Al-Br	2.22	-0.09	0.03
		Br-Al-Mn	140.21	-22.28	-1.36
		Al-Br'	2.31	0.20	0.04
		Mn-C	2.27	-0.15	-0.01
		Mn-C	1.87	0.00	-0.01
CuBr3	Copper(II) tribromide, anion	Cu-Br	2.34	0.06	-0.06	m
		Cu-Br'	2.37	0.14	0.15
GaNH3Br3	Gallium tribromide-ammonia	Ga-N	2.08	-0.01	0.00	g
		Ga-Br	2.29	-0.03	-0.01
		Br-Ga-Br	116.10	1.36	3.71
GeCH3Br3	Tribromomethylgermane	Ge-C	1.89	-0.01	0.01	g
		Ge-Br	2.28	0.05	0.02
		C-Ge-Br	111.60	0.25	-3.60
		C-H	1.12	-0.02	-0.02
AsBr3	Arsenic tribromide	As-Br	2.32	-0.02	0.00	g
		Br-As-Br	99.80	1.31	3.47
C6AsH4Br3	As(III)CBr2 (FAFWAK)	As-Br	2.34	-0.02	0.01	jj
		Br-As-Br	97.82	2.88	5.75
		As-C	2.00	-0.03	-0.08
CBr4	Carbon tetrabromide	C-Br	1.94	0.01	0.00	yyy
C2Br4	Tetrabromoethylene	C-C	1.36	-0.03	-0.03	qqq
		C-Br	1.88	0.00	0.00
		Br-C-C	122.40	0.52	0.79
Al2C4N2H12Br4	Al(III)Br2N2 (BRMAAL)	Al-Al	2.73	0.27	0.09	jj
		Al-Br	2.26	-0.09	0.00
		Br-Al-Al	123.42	0.66	-2.83
		Al-N	1.95	0.06	-0.02
SiBr4	Silicon tetrabromide	Si-Br	2.15	0.03	0.02	a
VBr4	vanadium(V) tetrabromide	V-Br	2.24	0.04	-0.02	m
VBr4	Vanadium(IV) bromide	V-Br	2.28	0.03	0.00	g
VBr4O	V(V)Br4O(-) (BEVXIJ)	V=O	1.55	0.01	0.00	jj
		V-Br	2.41	0.08	0.07
		O-V-Br	103.06	1.59	1.21
V2Br4	V2Br4	V-V	2.89	0.49	0.79	m
		V-Br(ter)	2.33	-0.08	-0.10
		V-Br(br)	2.42	0.09	0.04
CrC4H8Br4O4	Cr(II)Br4O2(2-) (CAGCIW)	Cr-Br	2.84	0.00	0.00	jj
		Cr_Br'	2.63	0.00	0.00
		Br-Cr-Br	90.08	0.06	0.02
		Cr-O	2.06	0.00	0.00
MnBr4	Mn(II)Br4 (=) (PYDMNB)	Mn-Br	2.50	-0.10	0.06	jj
FeBr4	Fe(III)Br4(-) (EPYMBF)	Fe-Br	2.31	0.05	0.08	jj
CoBr4	Co(II)Br4(2-) (BPYRBC10)	Co-Br	113.16	-19.88	-4.26	jj
CoBr4	Cobalt(II) tetrabromide	Co-Br	2.40	0.02	0.30	rrr
NiBr4	Nickel(II) tetrabromide D4h	Ni-Br	2.44	-0.03	0.01	m
CuBr4	Cu(II)Br4(2-) (AHUVUU)	Cu-Br	2.37	0.06	-0.16	jj
		Br-Cu-Br	133.40	-67.24	14.47
CuBr4	Copper(II) tetrabromide, dianion	Cu-Br	2.54	-0.05	-0.13	KK
		Br-Cu-Br	91.20	16.94	-0.50
Cu2Br4	Cu(I)2Br4(2-) (CEYWAE)	Cu-Cu	2.94	0.13	-0.26	jj
		Cu-Br(br)	2.44	0.04	0.08
		Cu-Cu-Br	53.33	-1.62	5.01
		Cu-Br(t)	2.32	0.17	0.14
Cu2C10N2H10Br4	Cu(II)2N2Br4 (BPYRCU)	Cu-Cu	3.64	-0.72	-0.99	jj
		Cu-Br	2.41	0.19	-0.17
		Br-Cu-Cu	132.03	-12.99	1.76
		Cu-N	2.00	-0.07	1.65
		N-Cu-Cu	134.05	-38.48	-41.00
		Cu-Br(br)	2.46	0.09	-0.04
		Br-Cu-Cu	42.32	12.51	16.82
Cu2C8N4H16Br4O	Cu(II)2N4Br4 (BGLXCU)	Cu-Cu	3.60	-0.21	-1.00	jj
		Cu-Br(br)	2.39	0.08	0.49
		Br-Cu-Cu	53.00	26.37	16.54
		Cu-Br(t)	2.37	0.18	0.50
		Cu-N	1.99	1.19	1.68
ZnBr4	Zn(II)Br4(2-) (BEYNUO)	Zn-Br	2.41	0.06	0.16	jj
GaBr4	Ga(III)Br4(-) (AGOGAE)	Ga-Br	2.31	-0.02	0.03	jj
Ga2C10N2H10Br4	Ga(III)2N2Br4 (BAWVEA)	Ga-Br	2.35	-0.05	-0.02	jj
		Br-Ga-Br	105.87	3.66	8.91
		Ga-N	2.02	0.02	-0.02
		Ga-Ga	2.42	0.00	-0.05
GeBr4	Germanium tetrabromide	Ge-Br	2.27	0.02	0.00	LL