Errors in Dipole

Date: Mon Jul 10 12:42:52 2023 Errors in Dipole

Errors in Dipole (D)

Empirical	Name	Expt.	PM6-ORG	PM6-D3H4	PM6-D3H4X	PM6	PM7	Ref.
C3H4	Cyclopropene	0.45	-0.20	-0.26	-0.26	-0.27	-0.28	1
C3H4	Propyne	0.78	-0.09	0.40	0.40	0.44	0.35	1
C3H6	Propene	0.37	-0.02	0.24	0.24	0.26	0.21	1
C3H8	Propane	0.08	-0.06	-0.05	-0.05	-0.02	-0.03	1
C4H6	Bicyclobutane	0.68	-0.39	-0.34	-0.34	-0.35	-0.37	1
C4H6	Cyclobutene	0.13	0.14	0.23	0.23	0.25	0.29	1
C5H6	Cyclopentadiene	0.42	0.18	0.28	0.28	0.30	0.38	1
C5H8	Cyclopentene	0.20	0.10	0.19	0.19	0.22	0.26	1
C6H6	Fulvene	0.42	0.22	-0.15	-0.15	-0.15	0.15	2
C7H8	Toluene	0.36	0.05	0.28	0.28	0.32	0.28	1
NH3	Ammonia	1.47	0.39	0.67	0.67	0.78	0.71	1
CNH	Hydrogen cyanide	2.98	-0.93	-0.33	-0.33	-0.33	-0.21	1
CNH5	Methylamine	1.31	0.41	0.66	0.66	0.72	0.70	1
C2NH3	Acetonitrile	3.92	-1.01	-0.14	-0.14	-0.09	0.01	1
C2NH3	Methyl isocyanide	3.85	-0.90	-0.53	-0.53	-0.51	-1.03	1
C2NH5	Ethyleneimine (Azirane)	1.90	-0.08	0.24	0.24	0.26	0.33	1
C2NH7	Dimethylamine	1.03	0.59	0.76	0.76	0.81	0.84	1
C2NH7	Ethylamine	1.22	0.47	0.74	0.74	0.83	0.82	1
C3NH	CH.C.CN	3.72	-0.84	-0.20	-0.20	-0.20	0.01	1
C3NH3	Acrylonitrile	3.87	-0.96	-0.24	-0.24	-0.24	-0.07	1
C3NH9	Trimethylamine	0.61	0.92	1.03	1.03	1.08	1.14	1
C4NH5	Pyrrole	1.74	0.41	0.43	0.43	0.43	0.52	3
C5NH5	Pyridine	2.22	-0.12	0.13	0.13	0.13	0.16	4
C6NH7	Aniline	1.53	0.24	0.23	0.23	0.23	0.28	1
CN2H2	Diazomethane	1.50	-0.32	0.12	0.12	0.13	0.11	1
CN2H2	N=N-CH2-	1.59	-0.16	0.39	0.39	0.39	0.44	1
CN2H6	Methylhydrazine	1.66	-1.31	-0.91	-0.91	-0.89	-0.88	5
CN3H3	Methyl Azide	2.17	-0.18	1.03	1.03	1.03	1.02	1
H2O	Water	1.85	0.20	0.19	0.19	0.22	0.28	1
CO	Carbon monoxide	0.11	0.84	0.06	0.06	0.06	0.64	1
CH2O	Formaldehyde	2.33	0.46	0.50	0.50	0.49	0.34	1
CH4O	Methanol	1.70	0.30	0.34	0.34	0.34	0.24	1
C2H2O	Ketene	1.42	-0.04	-0.57	-0.57	-0.54	-0.61	1
C2H4O	Acetaldehyde	2.69	0.43	0.49	0.49	0.52	0.39	1
C2H4O	Ethylene oxide	1.89	0.48	0.40	0.40	0.40	-0.02	1
C2H6O	Dimethyl ether	1.30	0.53	0.51	0.51	0.53	0.32	1
C2H6O	Ethanol	1.69	0.20	0.23	0.23	0.22	0.12	1
C3H2O	Propynal	2.47	0.79	0.67	0.67	0.67	0.48	1
C3H4O	Acrolein	3.12	-0.15	-0.24	-0.24	-0.25	-0.42	1
C3H6O	Acetone	2.88	0.48	0.58	0.58	0.64	0.48	1
C4H4O	Furan	0.66	-0.01	-0.28	-0.28	-0.28	-0.53	1
C4H10O	Diethyl ether	1.15	0.35	0.34	0.34	0.31	0.14	1
C6H6O	Phenol	1.45	-0.05	-0.10	-0.10	-0.09	-0.14	1
C7H8O	Anisole	1.38	0.09	0.24	0.24	0.24	0.07	1
C3NH7O	Dimethylformamide	3.82	0.55	0.68	0.68	0.69	0.58	1
N2O	Nitrous oxide	0.17	0.69	0.28	0.28	0.28	0.35	1
CH2O2	Formic acid	1.41	0.01	0.03	0.03	0.03	-0.02	1
C2H4O2	Acetic acid	1.74	0.20	0.30	0.30	0.33	0.25	1
C2H4O2	Methyl formate	1.77	-0.05	-0.03	-0.03	-0.07	-0.11	1
C3H6O2	Methyl acetate	1.72	0.22	0.24	0.24	0.25	0.25	1
C3H6O2	Propionic acid	1.75	0.16	0.20	0.20	0.22	0.09	1
NHO2	Nitrous acid, cis	1.42	-0.26	0.27	0.27	0.27	0.24	6
NHO2	Nitrous acid, trans	1.86	0.37	-0.05	-0.05	-0.05	-0.32	6
O3	Ozone	0.53	1.37	1.08	1.08	1.08	1.87	1
NHO3	Nitric acid	2.17	-0.14	-0.29	-0.29	-0.29	-0.27	1
HF	Hydrogen fluoride	1.83	-0.61	-0.39	-0.39	-0.39	-0.38	7
CH3F	Fluoromethane	1.86	-0.19	-0.22	-0.22	-0.21	-0.06	8
C2HF	Fluoroacetylene	0.70	-0.04	-0.18	-0.18	-0.18	-0.03	9
C2H3F	Fluoroethylene	1.43	0.01	-0.04	-0.04	-0.04	0.06	10
C2H5F	Fluoroethane	1.96	-0.11	-0.15	-0.15	-0.13	-0.04	10
C6H5F	Fluorobenzene	1.66	0.03	-0.03	-0.03	-0.03	0.03	10
CNF	Cyanogen fluoride	2.17	-0.89	-0.25	-0.25	-0.25	-0.28	9
HOF	Hypofluorous acid	2.23	-0.67	-0.60	-0.60	-0.60	-0.75	11
CHOF	HCOF	2.02	0.33	0.59	0.59	0.59	0.57	10
NOF	Nitrosyl fluoride	1.81	-0.67	-0.67	-0.67	-0.67	-0.64	10
NO2F	Fluorine nitrite	0.47	-0.31	0.02	0.02	0.02	-0.24	12
CH2F2	Difluoromethane	1.96	-0.03	0.05	0.05	0.05	0.23	10
C2H4F2	1,1-Difluoroethane	2.30	0.07	0.11	0.11	0.13	0.23	10
N2F2	cis-Difluorodiazene	0.16	0.30	0.90	0.90	0.90	0.77	12
OF2	Difluorine oxide	0.30	-0.01	0.31	0.31	0.31	-0.16	10
COF2	Carbonyl fluoride	0.95	-0.03	-0.08	-0.08	-0.08	-0.20	12
CHF3	Trifluoromethane	1.65	0.10	0.31	0.31	0.31	0.52	8
C2HF3	Trifluoroethylene	1.30	-0.06	-0.10	-0.10	-0.09	0.05	13
C2H3F3	1,1,1-Trifluoroethane	2.32	0.31	0.44	0.44	0.47	0.55	10
NF3	Nitrogen trifluoride	0.24	0.24	0.44	0.44	0.44	0.21	10
C2NF3	Trifluoroacetonitrile	1.26	-0.97	-0.66	-0.66	-0.67	-0.69	14
C2HO2F3	Trifluoroacetic acid	2.28	-0.23	-0.33	-0.33	-0.33	-0.13	10
PH3	Phosphine	0.58	0.64	1.49	1.49	1.49	1.79	1
CPH	Methinophosphide	0.39	0.04	0.10	0.10	0.10	0.86	15
CPH5	Methylphosphine	1.10	0.13	0.74	0.74	0.75	1.71	10
C2PH7	Dimethylphosphine	1.23	0.05	0.45	0.45	0.49	1.83	10
C3PH9	Trimethylphosphine	1.19	0.03	0.21	0.21	0.28	1.76	10
PN	Phosphorus nitride	1.88	0.76	0.79	0.79	0.79	0.52	15
CPH2F	CH2=P-F	1.35	0.25	0.06	0.06	0.06	1.38	16
PF3	Phosphorus trifluoride	1.03	0.84	0.74	0.74	0.74	0.80	1
POF3	Phosphorus oxyfluoride	1.76	0.16	-0.13	-0.13	-0.13	-1.59	1
P2H4	P2H4	0.92	-0.88	-0.87	-0.87	-0.89	-0.91	17
H2S	Hydrogen sulfide (H2S)	0.97	0.52	0.48	0.48	0.45	0.82	12
CS	Carbon sulfide	0.68	-0.67	0.44	0.44	0.44	-0.49	12
CH2S	Thioformaldehyde	1.65	-0.07	-0.23	-0.23	-0.24	-0.18	10
CH4S	Thiomethanol	1.52	0.19	0.25	0.25	0.26	0.41	12
C2H6S	Dimethyl thioether	1.50	0.29	0.30	0.30	0.32	0.34	10
C2H6S	Thioethanol	1.52	0.30	0.29	0.29	0.29	0.44	12
C4H4S	Thiophene	0.53	-0.10	-0.04	-0.04	-0.04	-0.17	12
C2NH3S	Methyl isothiocyanate	4.03	-0.94	0.50	0.50	0.45	0.70	10
CSO	Carbon oxysulfide	0.71	-0.10	-0.21	-0.21	-0.21	-0.64	10
C2H6SO	Dimethyl sulfoxide	3.96	0.83	0.72	0.72	0.74	0.65	12
SO2	Sulfur dioxide	1.58	-1.42	0.41	0.41	0.41	0.94	12
SF2	Sulfur difluoride	1.05	0.86	0.49	0.49	0.49	0.75	15
C2H6S2	2,3-Dithiabutane	1.98	0.09	0.22	0.22	0.25	0.33	12
HCl	Hydrogen chloride	1.12	0.43	0.40	0.40	0.40	0.63	18
CH3Cl	Methyl chloride	1.89	0.40	0.05	0.05	0.03	0.20	15
C2HCl	Chloroacetylene	0.44	0.60	-0.23	-0.23	-0.23	0.16	19
CNCl	Cyanogen chloride	2.80	-1.40	-0.24	-0.27	-0.24	-0.43	15
ClO	Chlorine oxide	1.24	1.27	1.72	-0.93	1.72	1.17	12
NClO	Nitrosyl chloride	1.86	0.01	-0.54	6.23	-0.54	0.05	15
ClF	Chlorine fluoride	0.88	-0.77	-0.78	-0.78	-0.78	-0.70	20
HBr	Hydrogen bromide	0.83	0.46	0.33	0.33	0.33	0.81	1
CH3Br	Bromomethane	1.82	-0.05	-0.23	-0.23	-0.24	-0.03	1
C2HBr	Bromoacetylene	0.00	0.40	0.12	0.12	0.12	0.47	19
C2H3Br	Bromoethylene	1.42	0.18	0.10	0.10	0.10	0.27	20
C2H5Br	Bromoethane	2.03	0.12	0.07	0.07	0.05	0.18	1
C3H7Br	1-Bromopropane	2.18	0.03	-0.05	-0.05	-0.04	0.11	1
C6H5Br	Bromobenzene	1.70	0.16	0.08	0.08	0.08	0.24	1
BrO	Bromine oxide	1.61	0.39	0.33	-0.50	0.33	-0.34	21
C2H3BrO	Acetyl bromide	2.43	0.93	0.90	0.89	0.94	1.04	20
BrF	Bromine fluoride	1.42	0.03	-0.62	-0.62	-0.62	-0.28	20
CBrF3	Bromotrifluoromethane	0.65	0.07	0.35	0.35	0.35	0.17	22
CH2Br2	Dibromomethane	1.43	0.11	-0.02	-0.02	-0.02	0.23	20
CBr2F2	Difluorodibromomethane	0.66	0.01	-0.03	-0.03	-0.03	0.01	20
CHBr3	Bromoform	0.99	0.06	0.00	0.00	0.00	0.22	20
HI	Hydrogen iodide	0.44	0.29	0.64	0.64	0.64	1.80	1
CH3I	Methyl iodide	1.65	-0.05	-0.42	-0.42	-0.43	0.38	1
C2H5I	Iodoethane	1.91	0.08	-0.03	-0.03	-0.04	0.54	1
C3H7I	1-Iodopropane	2.04	0.05	-0.16	-0.16	-0.16	0.53	1
C6H5I	Iodobenzene	1.70	0.40	-0.07	-0.07	-0.08	0.56	1
CIF3	Trifluoroiodomethane	1.00	0.28	0.49	0.49	0.49	0.43	23
CH2I2	Diiodomethane	1.62	-0.43	-0.66	-0.66	-0.65	0.08	1

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