PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
(e)-1-methyl-4-(1-propenyl-sulfonyl)-benzene
2158 (E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzene
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ΔHf: -49.9 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
PM7
(E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzene
H=-49.9 HR=NIST
C -0.07347472 +1 0.16654016 +1 0.20877529 +1
C 1.26733740 +1 0.26518599 +1 0.56918191 +1
C 2.09900759 +1 1.19250135 +1 -0.06724380 +1
C 1.57836549 +1 2.01310167 +1 -1.07032821 +1
C 0.23514644 +1 1.91330421 +1 -1.42728734 +1
C -0.59359825 +1 1.00224375 +1 -0.77774161 +1
C 3.53235573 +1 1.29020929 +1 0.32725156 +1
S -2.30370217 +1 0.90263197 +1 -1.20835381 +1
O -2.46180481 +1 1.49283683 +1 -2.52645114 +1
O -2.74884996 +1 -0.44970324 +1 -0.93714975 +1
C -3.07233317 +1 1.97139660 +1 -0.05242425 +1
C -3.55876928 +1 3.16652467 +1 -0.39067379 +1
C -4.20712791 +1 4.08409561 +1 0.58456715 +1
H -0.70415161 +1 -0.58316525 +1 0.69939908 +1
H 1.67204794 +1 -0.38332371 +1 1.34228053 +1
H 2.22051099 +1 2.72767922 +1 -1.57860029 +1
H -0.15155513 +1 2.55002945 +1 -2.23150352 +1
H 4.09949519 +1 1.99866885 +1 -0.29147390 +1
H 4.03942740 +1 0.31654746 +1 0.24472278 +1
H 3.63786692 +1 1.62058053 +1 1.37171676 +1
H -3.14214312 +1 1.57675764 +1 0.95816880 +1
H -3.50953791 +1 3.55559584 +1 -1.41785797 +1
H -4.38564247 +1 3.62241783 +1 1.56520041 +1
H -3.58560737 +1 4.97692885 +1 0.75691409 +1
H -5.18051814 +1 4.44084682 +1 0.21535650 +1