Accuracy
molybdenum(iii) tetracyanide 2e
4802 Molybdenum(III) tetracyanide 2E
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Geometry predicted using PM7
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