PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
isobutyl, cation
133 Isobutyl, cation
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ΔHf: 176.0 kcal/mol, REF: H. Halim, N. Heinrich, W. Koch, J. Schmidt, G. Frenking, J. Comp. Chem., 7, 93 (1986), references therein.
CHARGE=1 SYMMETRY PM7
Isobutyl, cation
H=176 HR=HHKS1986
XX 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.12720100 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.45163342 +1 90.5374900 +1 0.0000000 +0 2 1 0
C 1.45163342 +0 90.5374900 +0 120.0000000 +0 2 1 3
C 1.45163342 +0 90.5374900 +0 -120.0000000 +0 2 1 3
XX 1.00000000 +0 135.1532192 +1 0.0000000 +0 3 2 1
XX 1.00000000 +0 135.1532192 +0 0.0000000 +0 4 2 1
XX 1.00000000 +0 135.1532192 +0 0.0000000 +0 5 2 1
H 1.12228656 +1 112.0423735 +1 180.0000000 +0 3 2 1
H 1.11233106 +1 53.2232207 +1 90.0000000 +0 3 6 2
H 1.11233106 +0 53.2232207 +0 -90.0000000 +0 3 6 2
H 1.12228656 +0 112.0423735 +0 180.0000000 +0 4 2 1
H 1.11233106 +0 53.2232207 +0 90.0000000 +0 4 7 2
H 1.11233106 +0 53.2232207 +0 -90.0000000 +0 4 7 2
H 1.12228656 +0 112.0423735 +0 180.0000000 +0 5 2 1
H 1.11233106 +0 53.2232207 +0 90.0000000 +0 5 8 2
H 1.11233106 +0 53.2232207 +0 -90.0000000 +0 5 8 2