Accuracy
2-butenyl, cation
122 2-Butenyl, cation
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Geometry predicted using PM7
ΔHf: 200.0 kcal/mol, REF: H. Halim, N. Heinrich, W. Koch, J. Schmidt, G. Frenking, J. Comp. Chem., 7, 93 (1986), references therein.
CHARGE=1 PM7
2-Butenyl, cation
H=200 HR=HHKS1986
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.36280584 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.40406012 +1 122.4398396 +1 0.0000000 +0 2 1 0
C 1.44341725 +1 122.5364198 +1 180.0000000 +0 3 2 1
H 1.09269356 +1 124.1781417 +1 0.0000000 +0 1 2 3
H 1.09756543 +1 122.1704350 +1 180.0000000 +0 1 2 3
H 1.10536381 +1 119.1190487 +1 180.0000000 +0 2 1 3
XX 1.00000000 +0 119.6670776 +1 0.0000000 +0 3 2 1
H 1.10897624 +1 0.0017884 +1 90.0000000 +0 3 8 2
H 1.10986159 +1 115.3806496 +1 180.0000000 +0 4 3 2
XX 1.00000000 +0 128.2527921 +1 0.7654374 +1 4 3 2
H 1.12109268 +1 51.2135661 +1 90.7286886 +1 4 11 3
H 1.12110864 +1 50.0532605 +1 -89.7942081 +1 4 11 3