Accuracy

molybdenum(iii) tetracyanide 2e   4802 Molybdenum(III) tetracyanide 2E

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  4792 Nb6Br12, dicationBr12Nb6
  4793 Molybdenum, dicationMo
  4794 Molybdenum, cationMo
  4795 Molybdenum, atomMo
  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 2E C4N4Mo
  4803 Mo(NMe2)4, tripletC8H24N4Mo
  4804 Mo(II)(NH3)6H18N6Mo
  4805 Mo(II)(NH3)6 (Geo)H18N6Mo
  4806 Mo(III)(CN)6 4A2gC6N6Mo
  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


For electronic state 1,2,E
ΔHf: 0.0 kcal/mol,     REF: Presumed ground state.
  
 SHIFT=80 SYMMETRY OPEN(3,5) MECI ALLVECS CHARGE=-1 PM7
Molybdenum(III) tetracyanide 2E
 ROOT=1,2,E H=0 HR=GS
 
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Mo     2.06983048 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.06983048 +0  109.4712210 +0    0.0000000 +0     2     1     0
  C     2.06983048 +0  109.4712210 +0  120.0000000 +0     2     1     3
  C     2.06983048 +0  109.4712210 +0 -120.0000000 +0     2     1     3
  N     1.16887584 +1  180.0000000 +0    0.0000000 +0     1     2     3
  N     1.16887584 +0  180.0000000 +0    0.0000000 +0     3     2     1
  N     1.16887584 +0  180.0000000 +0    0.0000000 +0     4     2     3
  N     1.16887584 +0  180.0000000 +0    0.0000000 +0     5     2     3
 
   2  1    3    4    5
   6  1    7    8    9