PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
methyl-t-butyl sulfone
2148 Methyl-t-butyl sulfone
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ΔHf: -113.1 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
Methyl-t-butyl sulfone
H=-113.1 HR=NIST
H 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
H 2.54135046 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.91308171 +1 64.9275260 +1 0.0000000 +0 1 2 0
S 1.78770963 +1 76.5531537 +1 -82.8026266 +1 3 1 2
C 1.83430204 +1 106.5412656 +1 26.3176401 +1 4 3 1
C 1.09538293 +1 88.7259057 +1 -101.2371914 +1 1 2 3
H 1.77579882 +1 120.7568905 +1 81.0704477 +1 2 1 3
O 1.44968897 +1 107.2255892 +1 114.6975136 +1 4 3 5
O 1.44960598 +1 107.2106071 +1 130.6831011 +1 4 3 8
H 1.75980323 +1 59.5855413 +1 72.9793426 +1 7 2 1
H 2.19838570 +1 92.8285230 +1 -155.6276619 +1 5 4 3
H 1.09432012 +1 95.0517082 +1 111.6738279 +1 3 1 4
H 1.77230927 +1 66.2024289 +1 -91.4703125 +1 11 5 4
H 1.76310073 +1 59.8160955 +1 -74.7518106 +1 13 11 5
H 1.09406666 +1 48.1151476 +1 110.7711549 +1 3 1 12
H 1.09940937 +1 151.8168190 +1 29.4783650 +1 3 1 15
C 1.10169610 +1 35.9259859 +1 -39.5196187 +1 7 2 10
C 1.09685405 +1 36.7030852 +1 38.7619333 +1 14 13 11
H 1.10172524 +1 107.8708028 +1 153.2594541 +1 6 1 2
H 1.09869466 +1 106.4732103 +1 113.6050971 +1 6 1 19