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4871 Mo(III)(CN)6 4A2g

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  #           Species Formula
  4861 Molybdenum, atomMo
  4862 Bicyclopentadienyl molybdenum dihydrideC10H12Mo
  4863 Bicyclopentadienyl molybdenum dihydride (Geo)C10H12Mo
  4864 Dibenzene molybdenumC12H12Mo
  4865 Bicyclopentadienyl ethylene molybdenumC12H14Mo
  4866 Bicyclopentadienyl dimethyl molybdenumC12H16Mo
  4867 Bicyclopentadienyl diethyl molybdenumC14H20Mo
  4868 Molybdenum(III) tetracyanide 2EC4N4Mo
  4869 Mo(II)(NH3)6H18N6Mo
  4870 Mo(II)(NH3)6 (Geo)H18N6Mo
  4871 Mo(III)(CN)6 4A2g C6N6Mo
  4872 Mo(VI)C5O (ACESEG) (Geo)C6H18OMo
  4873 Mo(VI)C5O (ACESEG)C6H18OMo
  4874 Molybdenum(IV) oxideO2Mo
  4875 Dimethyl molybdenium(VI) dioxide (Geo)C2H6O2Mo
  4876 Mo(VI)C4O2 (ACESIK) (Geo)C6H18O2Mo
  4877 Mo(VI)C4O2 (ACESIK)C6H18O2Mo
  4878 Molybdenum(VI) oxideO3Mo
  4879 Cyclopentadienyl molybdenum nitrosyl dicarbonylC7H5NO3Mo
  4880 Cyclopentadienyl molybdenum nitrosyl dicarbonyl (Geo)C7H5NO3Mo
  4881 Mo(II)C5ON2 (ACPSMO) (Geo)C23H20N2O3Mo



For electronic state 1,4,A2G
DHf: 0.0 kcal/mol,     REF: Presumed ground state.

  
 OPEN(3,3) ALLVECS MECI SHIFT=30 SYMMETRY CHARGE=-3
Mo(III)(CN)6 4A2g
 ROOT=1,4,A2G H=0 HR=GS
 Mo         0.00000000 +0    0.0000000 +0    0.0000000 +0                      0.0000
  C         2.21605783 +1    0.0000000 +0    0.0000000 +0    1    0    0       0.0000
  C         2.21605783 +0   90.0000000 +0    0.0000000 +0    1    2    0       0.0000
  C         2.21605783 +0   90.0000000 +0  180.0000000 +0    1    2    3       0.0000
  C         2.21605783 +0  180.0000000 +0    0.0000000 +0    1    2    3       0.0000
  C         2.21605783 +0   90.0000000 +0   90.0000000 +0    1    2    3       0.0000
  C         2.21605783 +0   90.0000000 +0  -90.0000000 +0    1    2    3       0.0000
  N         1.16976778 +1  180.0000000 +0    0.0000000 +0    2    1    3       0.0000
  N         1.16976778 +0  180.0000000 +0    0.0000000 +0    4    1    2       0.0000
  N         1.16976778 +0  180.0000000 +0    0.0000000 +0    5    1    3       0.0000
  N         1.16976778 +0  180.0000000 +0    0.0000000 +0    6    1    3       0.0000
  N         1.16976778 +0  180.0000000 +0    0.0000000 +0    7    1    3       0.0000
  N         1.16976778 +0  180.0000000 +0    0.0000000 +0    3    1    2       0.0000