PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
scandium(ii) tetracyanide 2e
2806 Scandium(II) tetracyanide 2E
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For electronic state 1,2,E
ΔHf: 0.0 kcal/mol, REF: Presumed ground state.
SYMMETRY CHARGE=-2 OPEN(1,5) MECI ALLVECS PM7
Scandium(II) tetracyanide 2E
ROOT=1,2,E H=0 HR=GS
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Sc 2.40945395 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.40945395 +0 109.4712210 +0 0.0000000 +0 2 1 0
C 2.40945395 +0 109.4712210 +0 120.0000000 +0 2 1 3
C 2.40945395 +0 109.4712210 +0 -120.0000000 +0 2 1 3
N 1.15586485 +1 180.0000000 +0 0.0000000 +0 1 2 3
N 1.15586485 +0 180.0000000 +0 0.0000000 +0 3 2 1
N 1.15586485 +0 180.0000000 +0 0.0000000 +0 4 2 3
N 1.15586485 +0 180.0000000 +0 0.0000000 +0 5 2 3