PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
2-butenyl p-tolyl sulfone
2160 2-Butenyl p-tolyl sulfone
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ΔHf: -57.5 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
2-Butenyl p-tolyl sulfone
H=-57.5 HR=NIST
C -0.02381664 +1 -0.04356687 +1 0.02124808 +1
C 0.61960422 +1 0.25401729 +1 1.22736575 +1
C 1.32163136 +1 1.44737094 +1 1.36948372 +1
C 1.39526313 +1 2.34309411 +1 0.30474079 +1
C 0.73922821 +1 2.06176332 +1 -0.89077098 +1
C 0.03627416 +1 0.86793872 +1 -1.03611916 +1
C -0.77537820 +1 -1.32188240 +1 -0.12016068 +1
S 2.30830500 +1 3.84501398 +1 0.47616551 +1
O 1.77408357 +1 4.79247827 +1 -0.47877414 +1
O 2.38729162 +1 4.15669597 +1 1.88783562 +1
C 3.95861639 +1 3.36222588 +1 -0.08057186 +1
C 4.94349968 +1 4.40594438 +1 0.31060081 +1
C 5.53260729 +1 5.21544948 +1 -0.57582739 +1
C 6.50882952 +1 6.26699326 +1 -0.18083433 +1
H 0.56599412 +1 -0.44649610 +1 2.05715832 +1
H 1.80054803 +1 1.67506904 +1 2.32896737 +1
H 0.75584383 +1 2.77574050 +1 -1.72268568 +1
H -0.47020174 +1 0.65012125 +1 -1.97295810 +1
H -1.65863870 +1 -1.33786635 +1 0.53816130 +1
H -1.13759082 +1 -1.49635855 +1 -1.14233832 +1
H -0.15683314 +1 -2.18980594 +1 0.15221012 +1
H 3.94875856 +1 3.19909203 +1 -1.17649790 +1
H 4.24271707 +1 2.38595767 +1 0.36026238 +1
H 5.15381635 +1 4.47266843 +1 1.38041663 +1
H 5.32604532 +1 5.15840495 +1 -1.64358670 +1
H 7.52507044 +1 6.01045309 +1 -0.51295571 +1
H 6.55065144 +1 6.42418555 +1 0.90599705 +1
H 6.25424409 +1 7.23709829 +1 -0.63384490 +1