Accuracy

bicyclopentadienyl cobalt   3442 Bicyclopentadienyl cobalt

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    #  Species Formula
  3432 Fe(II)Cl4(2-) (GOXLUA)Cl4Fe
  3433 Fe(III)Cl6Cl6Fe
  3434 Fe(III)Cl6 (DALLIL) (Geo)C3H15N6Cl6Fe
  3435 Fe2Fe2
  3436 Fe2(CO)9C9O9Fe2
  3437 Fe2(CO)9 (Geo)C9O9Fe2
  3438 Iron dichloride, dimerCl4Fe2
  3439 Iron trichloride, dimerCl6Fe2
  3440 Cobalt, cationCo
  3441 Cobalt, atomCo
  3442 Bicyclopentadienyl cobalt C10H10Co
  3443 Co(II)Cp2 (DCYPCO) (Geo)C10H10Co
  3444 Co(II)Cp2 (DCYPCO)C10H10Co
  3445 Co(V)(CN)4 (Geo)C4N4Co
  3446 Co(II)(en)3 (Geo)C6H24N6Co
  3447 Co(III)N6(3+) (COTENC01) (Geo)C6H24N6Co
  3448 Co(III)N6(3+) (COTENC01)C6H24N6Co
  3449 Co(II)N6(2+) (QICSOK) (Geo)C6H24N6Co
  3450 Co(II)N6(2+) (QICSOK)C6H24N6Co
  3451 Co(III)C3N3 (FEFRUD) (Geo)C9H15N6Co
  3452 Co(III)C3N3 (FEFRUD)C9H15N6Co


ΔHf: 73.8 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 SHIFT=1 UHF SYMMETRY PM7
Bicyclopentadienyl cobalt
 H=73.85 HR=NIST
 
 Co     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 XX     1.62031690 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.23354332 +1   90.0000000 +0    0.0000000 +0     2     1     0
  C     1.23354332 +0   90.0000000 +0   72.0000000 +0     2     1     3
  C     1.23354332 +0   90.0000000 +0  -72.0000000 +0     2     1     3
  C     1.23354332 +0   90.0000000 +0  144.0000000 +0     2     1     3
  C     1.23354332 +0   90.0000000 +0 -144.0000000 +0     2     1     3
 XX     1.62031690 +0  180.0000000 +0    0.0000000 +0     1     2     3
  C     1.23354332 +0   90.0000000 +0    0.0000000 +0     8     1     3
  C     1.23354332 +0   90.0000000 +0   72.0000000 +0     8     1     9
  C     1.23354332 +0   90.0000000 +0  -72.0000000 +0     8     1     9
  C     1.23354332 +0   90.0000000 +0  144.0000000 +0     8     1     9
  C     1.23354332 +0   90.0000000 +0 -144.0000000 +0     8     1     9
  H     1.07049039 +1  175.1014332 +1  180.0000000 +0     3     2     1
  H     1.07049039 +0  175.1014332 +0  180.0000000 +0     4     2     1
  H     1.07049039 +0  175.1014332 +0  180.0000000 +0     5     2     1
  H     1.07049039 +0  175.1014332 +0  180.0000000 +0     6     2     1
  H     1.07049039 +0  175.1014332 +0  180.0000000 +0     7     2     1
  H     1.07049039 +0  175.1014332 +0  180.0000000 +0     9     8     1
  H     1.07049039 +0  175.1014332 +0  180.0000000 +0    10     8     1
  H     1.07049039 +0  175.1014332 +0  180.0000000 +0    11     8     1
  H     1.07049039 +0  175.1014332 +0  180.0000000 +0    12     8     1
  H     1.07049039 +0  175.1014332 +0  180.0000000 +0    13     8     1
 
   2  1    8
  14  1   15   16   17   18   19   20   21   22   23
  14  2   15   16   17   18   19   20   21   22   23
   3  1    4    5    6    7    9   10   11   12   13