Accuracy
3-butenyl p-tolyl sulfone
1561 3-Butenyl p-tolyl sulfone
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Geometry predicted using PM7
ΔHf: -54.0 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.
3-Butenyl p-tolyl sulfone
H=-54 HR=NIST
C -0.08284479 +1 -0.01734021 +1 0.02440919 +1
C 0.74224460 +1 0.11286890 +1 -1.09775386 +1
C 1.42139735 +1 1.30477366 +1 -1.33097263 +1
C 1.29162094 +1 2.36751215 +1 -0.43854725 +1
C 0.45297470 +1 2.25078849 +1 0.66723780 +1
C -0.22896478 +1 1.05916119 +1 0.90290769 +1
C -0.80674738 +1 -1.29628577 +1 0.26410873 +1
S 2.16382536 +1 3.87198478 +1 -0.72835717 +1
O 2.42279126 +1 3.97270585 +1 -2.14962192 +1
O 1.47626001 +1 4.93091733 +1 -0.01763212 +1
C 3.74529566 +1 3.60265471 +1 0.09358688 +1
C 4.60390872 +1 4.86877722 +1 0.07788435 +1
C 5.91504118 +1 4.64252831 +1 0.76552057 +1
C 7.04011206 +1 5.25179513 +1 0.39220377 +1
H 0.84620386 +1 -0.71669423 +1 -1.79297669 +1
H 2.04166663 +1 1.39824001 +1 -2.23005275 +1
H 0.30594963 +1 3.09322134 +1 1.35369676 +1
H -0.88158750 +1 0.97232567 +1 1.76823904 +1
H -1.38017233 +1 -1.29623284 +1 1.20115909 +1
H -1.52125211 +1 -1.50757162 +1 -0.54708950 +1
H -0.11397568 +1 -2.15033787 +1 0.31240524 +1
H 4.29154325 +1 2.77834622 +1 -0.40333561 +1
H 3.57780728 +1 3.27144031 +1 1.13494950 +1
H 4.07483640 +1 5.71059431 +1 0.58761625 +1
H 5.88946669 +1 3.95684069 +1 1.61094108 +1
H 7.10896786 +1 5.93747959 +1 -0.43787535 +1
H 7.98621057 +1 5.11216853 +1 0.88971475 +1
H 4.76797443 +1 5.21759665 +1 -0.96726063 +1