PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
2-methyl-2-propenyl p-tolyl sulfone
2161 2-Methyl-2-propenyl p-tolyl sulfone
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ΔHf: -57.7 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-Methyl-2-propenyl p-tolyl sulfone
H=-57.7 HR=NIST
C -0.04829364 +1 -0.02585213 +1 0.00903482 +1
C 1.01767348 +1 0.03355710 +1 -0.89456314 +1
C 1.70032386 +1 1.23042442 +1 -1.09240896 +1
C 1.32779880 +1 2.37122384 +1 -0.38390823 +1
C 0.25478396 +1 2.32148059 +1 0.50255323 +1
C -0.42784461 +1 1.12447069 +1 0.70556972 +1
C -0.77837281 +1 -1.30847215 +1 0.21007182 +1
S 2.19070782 +1 3.89035423 +1 -0.64027211 +1
O 2.93899637 +1 3.76437892 +1 -1.87530248 +1
O 1.24874882 +1 4.96796001 +1 -0.43513004 +1
C 3.37212148 +1 3.90892603 +1 0.72622286 +1
C 4.36707310 +1 5.01429888 +1 0.56620098 +1
C 5.51340187 +1 4.73260590 +1 -0.34541288 +1
C 4.23914054 +1 6.17345019 +1 1.21748097 +1
H 1.30731501 +1 -0.85547288 +1 -1.44926169 +1
H 2.51930638 +1 1.26504278 +1 -1.82128233 +1
H -0.07798187 +1 3.21894344 +1 1.03569979 +1
H -1.26370436 +1 1.08910661 +1 1.40011668 +1
H -1.56239640 +1 -1.24008656 +1 0.97623154 +1
H -1.26910510 +1 -1.63639374 +1 -0.71990762 +1
H -0.09945350 +1 -2.11766527 +1 0.51744694 +1
H 3.89184399 +1 2.93273419 +1 0.78947160 +1
H 2.82301176 +1 4.01236310 +1 1.68372635 +1
H 5.16465451 +1 4.46939990 +1 -1.36291962 +1
H 6.12372407 +1 3.89395365 +1 0.01182672 +1
H 6.18000750 +1 5.59660253 +1 -0.46169304 +1
H 3.41613183 +1 6.41038924 +1 1.87202575 +1
H 4.94157962 +1 6.98580276 +1 1.13162088 +1