PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ethyl-t-butyl sulfone
2150 Ethyl-t-butyl sulfone
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ΔHf: -117.4 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
Ethyl-t-butyl sulfone
H=-117.44 HR=NIST
H 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
H 2.53786673 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.90565533 +1 65.0599284 +1 0.0000000 +0 1 2 0
S 1.80424577 +1 76.4607507 +1 -83.0755421 +1 3 1 2
C 1.83638392 +1 106.0728817 +1 26.6011666 +1 4 3 1
C 1.09475092 +1 88.8066133 +1 -101.7445617 +1 1 2 3
H 1.77543289 +1 120.6875371 +1 80.6218153 +1 2 1 3
O 1.45034038 +1 107.5467023 +1 114.3263092 +1 4 3 5
O 1.45031817 +1 107.6908729 +1 131.3450833 +1 4 3 8
H 1.76034350 +1 59.5677271 +1 73.6396419 +1 7 2 1
H 2.19756026 +1 92.7683340 +1 -155.8660465 +1 5 4 3
H 1.10593648 +1 93.2950324 +1 109.6455874 +1 3 1 4
H 1.77215639 +1 66.2076393 +1 -91.4240587 +1 11 5 4
H 1.76360748 +1 59.8318054 +1 -74.7595751 +1 13 11 5
H 1.10530863 +1 43.7927304 +1 110.5025950 +1 3 1 12
C 1.52257667 +1 150.4663008 +1 31.6427707 +1 3 1 15
C 1.10182748 +1 35.9304367 +1 -39.5331836 +1 7 2 10
C 1.10050256 +1 40.1026475 +1 -32.5865230 +1 11 5 13
H 1.10176264 +1 107.8994520 +1 153.3713578 +1 6 1 2
H 1.09870108 +1 106.6061093 +1 113.7504774 +1 6 1 19
H 1.10079566 +1 112.2697491 +1 160.0382575 +1 16 3 1
H 1.10124826 +1 112.2145900 +1 -120.8026436 +1 16 3 21
H 1.09744611 +1 111.0783703 +1 -119.5943293 +1 16 3 22