PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
1-methyl-4-(1-methyl-ethenylsulfonyl) benzene
2159 1-Methyl-4-(1-methyl-ethenylsulfonyl) benzene
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ΔHf: -47.0 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.
PM7
1-Methyl-4-(1-methyl-ethenylsulfonyl) benzene
H=-47 HR=NIST
C 0.03783480 +1 0.06633733 +1 -0.01397504 +1
C 1.42787353 +1 0.13466080 +1 -0.03227783 +1
C 2.14769509 +1 0.12638230 +1 1.16713821 +1
C 1.46259971 +1 0.04978070 +1 2.38250039 +1
C 0.07127482 +1 -0.01985354 +1 2.39761171 +1
C -0.64098058 +1 -0.00034704 +1 1.20111183 +1
C 3.63633867 +1 0.17746370 +1 1.13801244 +1
S -2.40403161 +1 -0.08074129 +1 1.22439294 +1
O -2.84634080 +1 -0.48263930 +1 -0.09655669 +1
O -2.79879074 +1 -0.82720472 +1 2.40322628 +1
C -2.89218977 +1 1.60939011 +1 1.47555514 +1
C -3.35535284 +1 2.01661183 +1 2.65505841 +1
H -3.47656359 +1 1.37490372 +1 3.52353063 +1
H -0.51034322 +1 0.05093096 +1 -0.96340927 +1
H 1.95649846 +1 0.18557056 +1 -0.98089330 +1
H 2.01452316 +1 0.03608067 +1 3.31925347 +1
H -0.44738410 +1 -0.10364750 +1 3.35886482 +1
H 4.00679033 +1 0.98234878 +1 0.48660115 +1
H 4.05434651 +1 -0.76633391 +1 0.75162583 +1
H 4.08009434 +1 0.33871806 +1 2.12964775 +1
C -2.75717068 +1 2.50429746 +1 0.29810889 +1
H -3.66518289 +1 3.03368787 +1 2.85371125 +1
H -3.30155366 +1 2.11192898 +1 -0.58154769 +1
H -1.70876799 +1 2.64130429 +1 -0.00915593 +1
H -3.16023822 +1 3.50980738 +1 0.48670887 +1