PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
diisobutyl sulfone
2157 Diisobutyl sulfone
(Previous)
(Back)
(Next)
ΔHf: -128.0 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
Diisobutyl sulfone
H=-128.02 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.53144272 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.54144416 +1 111.3867236 +1 0.0000000 +0 2 1 0
S 1.79857676 +1 112.4447917 +1 -76.1536487 +1 3 2 1
C 1.79983785 +1 103.2298425 +1 -173.4608161 +1 4 3 2
C 1.54037924 +1 112.6415422 +1 173.3198533 +1 5 4 3
C 1.53147241 +1 111.3305706 +1 76.4832167 +1 6 5 4
C 1.53699602 +1 109.2482823 +1 121.1835404 +1 6 5 7
O 1.45009817 +1 108.2537788 +1 -114.5691177 +1 4 3 5
O 1.44920613 +1 107.8482002 +1 -131.4770130 +1 4 3 9
C 1.53670613 +1 109.6098454 +1 121.0043375 +1 2 1 3
H 1.09417244 +1 111.9406531 +1 -64.1520714 +1 1 2 3
H 1.10144703 +1 112.1311858 +1 120.2152965 +1 1 2 12
H 1.09490687 +1 111.1155394 +1 119.5055062 +1 1 2 13
H 1.12188526 +1 108.9788402 +1 117.9236924 +1 2 1 11
H 1.10554684 +1 109.0458341 +1 -121.6828338 +1 3 2 4
H 1.10527108 +1 109.1924647 +1 -115.6710144 +1 3 2 16
H 1.10526814 +1 110.0180683 +1 122.1323216 +1 5 4 6
H 1.10535377 +1 109.4194290 +1 116.3742325 +1 5 4 18
H 1.12187201 +1 109.7293212 +1 118.1510268 +1 6 5 8
H 1.09428747 +1 111.9494811 +1 64.3705795 +1 7 6 5
H 1.10136849 +1 112.1465228 +1 -120.2338288 +1 7 6 21
H 1.09507538 +1 111.1164605 +1 -119.5047518 +1 7 6 22
H 1.09459215 +1 111.6231878 +1 61.7295384 +1 8 6 5
H 1.09439425 +1 111.6684947 +1 -120.9115281 +1 8 6 24
H 1.09590247 +1 110.9005516 +1 -119.5905654 +1 8 6 25
H 1.09466082 +1 111.6187982 +1 175.5994237 +1 11 2 1
H 1.09436677 +1 111.6885096 +1 120.9340642 +1 11 2 27
H 1.09593781 +1 110.9073085 +1 119.5970399 +1 11 2 28