PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
di-tert-butyl sulfone
2156 Di-tert-butyl sulfone
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ΔHf: -130.6 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
Di-tert-butyl sulfone
H=-130.6 HR=NIST
S 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.45391503 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.45404854 +1 120.8016984 +1 0.0000000 +0 1 2 0
C 1.84358035 +1 105.4588567 +1 -119.1591617 +1 1 2 3
C 1.52715251 +1 111.1630572 +1 -177.5612109 +1 4 1 2
C 1.52700964 +1 111.2856103 +1 123.3581883 +1 4 1 5
C 1.53392021 +1 105.7317516 +1 118.3691633 +1 4 1 6
C 1.84357215 +1 105.4190762 +1 -121.8672675 +1 1 2 4
C 1.52695304 +1 111.2676091 +1 53.9989668 +1 8 1 2
C 1.52726275 +1 111.1552362 +1 123.3752465 +1 8 1 9
C 1.53378190 +1 105.7430237 +1 118.3072423 +1 8 1 10
H 1.10155650 +1 112.1291466 +1 -50.5623973 +1 5 4 1
H 1.09482070 +1 113.1747951 +1 122.5652221 +1 5 4 12
H 1.09903651 +1 110.5839499 +1 119.1016939 +1 5 4 13
H 1.10146995 +1 112.1318862 +1 50.5523961 +1 6 4 1
H 1.09483879 +1 113.1841630 +1 -122.6217780 +1 6 4 15
H 1.09916490 +1 110.5659216 +1 -119.0414519 +1 6 4 16
H 1.10076911 +1 112.2635674 +1 60.4587638 +1 7 4 1
H 1.10082465 +1 112.2545251 +1 -120.9511927 +1 7 4 18
H 1.09631385 +1 111.1092920 +1 -119.5172369 +1 7 4 19
H 1.10150362 +1 112.1322176 +1 -50.3940906 +1 9 8 1
H 1.09485236 +1 113.1888488 +1 122.6335798 +1 9 8 21
H 1.09915334 +1 110.5528702 +1 119.0480428 +1 9 8 22
H 1.10152186 +1 112.1348219 +1 50.4661722 +1 10 8 1
H 1.09486385 +1 113.1757198 +1 -122.5996448 +1 10 8 24
H 1.09904923 +1 110.5740517 +1 -119.0975572 +1 10 8 25
H 1.10077678 +1 112.2606705 +1 -60.4161069 +1 11 8 1
H 1.10084512 +1 112.2518729 +1 120.9473763 +1 11 8 27
H 1.09630608 +1 111.1251216 +1 119.5212796 +1 11 8 28