Accuracy

mo(iii)(cn)6 4a2g   4806 Mo(III)(CN)6 4A2g

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    #  Species Formula
  4796 Bicyclopentadienyl molybdenum dihydrideC10H12Mo
  4797 Bicyclopentadienyl molybdenum dihydride (Geo)C10H12Mo
  4798 Dibenzene molybdenumC12H12Mo
  4799 Bicyclopentadienyl ethylene molybdenumC12H14Mo
  4800 Bicyclopentadienyl dimethyl molybdenumC12H16Mo
  4801 Bicyclopentadienyl diethyl molybdenumC14H20Mo
  4802 Molybdenum(III) tetracyanide 2EC4N4Mo
  4803 Mo(NMe2)4, tripletC8H24N4Mo
  4804 Mo(II)(NH3)6H18N6Mo
  4805 Mo(II)(NH3)6 (Geo)H18N6Mo
  4806 Mo(III)(CN)6 4A2g C6N6Mo
  4807 Mo(VI)C5O (ACESEG) (Geo)C6H18OMo
  4808 Mo(VI)C5O (ACESEG)C6H18OMo
  4809 Molybdenum(IV) oxideO2Mo
  4810 Dimethyl molybdenium(VI) dioxide (Geo)C2H6O2Mo
  4811 Mo(VI)C4O2 (ACESIK) (Geo)C6H18O2Mo
  4812 Mo(VI)C4O2 (ACESIK)C6H18O2Mo
  4813 Molybdenum(VI) oxideO3Mo
  4814 Cyclopentadienyl molybdenum nitrosyl dicarbonylC7H5NO3Mo
  4815 Cyclopentadienyl molybdenum nitrosyl dicarbonyl (Geo)C7H5NO3Mo
  4816 Mo(II)C5ON2 (ACPSMO) (Geo)C23H20N2O3Mo


For electronic state 1,4,A2G
ΔHf: 0.0 kcal/mol,     REF: Presumed ground state.
  
 OPEN(3,3) ALLVECS MECI SHIFT=30 SYMMETRY CHARGE=-3 PM7
Mo(III)(CN)6 4A2g
 ROOT=1,4,A2G H=0 HR=GS
 
 Mo     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.17467492 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.17467492 +0   90.0000000 +0    0.0000000 +0     1     2     0
  C     2.17467492 +0   90.0000000 +0  180.0000000 +0     1     2     3
  C     2.17467492 +0  180.0000000 +0    0.0000000 +0     1     2     3
  C     2.17467492 +0   90.0000000 +0   90.0000000 +0     1     2     3
  C     2.17467492 +0   90.0000000 +0  -90.0000000 +0     1     2     3
  N     1.17591458 +1  180.0000000 +0    0.0000000 +0     2     1     3
  N     1.17591458 +0  180.0000000 +0    0.0000000 +0     4     1     2
  N     1.17591458 +0  180.0000000 +0    0.0000000 +0     5     1     3
  N     1.17591458 +0  180.0000000 +0    0.0000000 +0     6     1     3
  N     1.17591458 +0  180.0000000 +0    0.0000000 +0     7     1     3
  N     1.17591458 +0  180.0000000 +0    0.0000000 +0     3     1     2
 
   2  1    3    4    5    6    7
   8  1    9   10   11   12   13