PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
di-i-butyl sulfone
2154 Di-i-butyl sulfone
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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
Di-i-butyl sulfone
H=-128.0 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.53051272 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.53808526 +1 111.5593557 +1 0.0000000 +0 2 1 0
S 1.82421725 +1 109.4830903 +1 164.1802698 +1 3 2 1
C 1.82369123 +1 105.9058407 +1 -154.3127596 +1 4 3 2
C 1.53738427 +1 109.7110550 +1 155.3826851 +1 5 4 3
C 1.53088295 +1 111.5119133 +1 -163.3680067 +1 6 5 4
C 1.52435658 +1 110.6811249 +1 122.8152213 +1 5 4 6
C 1.52443991 +1 110.8615622 +1 122.3070367 +1 3 2 4
O 1.45260825 +1 106.2781864 +1 112.6580501 +1 4 3 5
O 1.44876180 +1 108.6428964 +1 130.6466154 +1 4 3 10
H 1.09537438 +1 111.6254439 +1 -59.8693558 +1 1 2 3
H 1.09483488 +1 111.9730119 +1 120.8491675 +1 1 2 12
H 1.09649134 +1 110.8489757 +1 119.6929189 +1 1 2 13
H 1.11438345 +1 108.5711473 +1 122.5437929 +1 2 1 3
H 1.10879803 +1 109.6342591 +1 114.7568888 +1 2 1 15
H 1.11475057 +1 108.1146789 +1 119.8127427 +1 3 2 9
H 1.11568848 +1 108.1169012 +1 119.6472483 +1 5 4 8
H 1.11442182 +1 110.9304436 +1 121.0923834 +1 6 5 7
H 1.10871393 +1 110.4849509 +1 116.6721780 +1 6 5 19
H 1.09477233 +1 111.9557168 +1 -60.7385522 +1 7 6 5
H 1.09537586 +1 111.5638692 +1 120.8034967 +1 7 6 21
H 1.09634753 +1 110.8722443 +1 119.4709018 +1 7 6 22
H 1.10265512 +1 112.1747839 +1 -54.1309110 +1 8 5 4
H 1.09528337 +1 113.0989326 +1 121.5644810 +1 8 5 24
H 1.09862646 +1 110.9399628 +1 119.5939425 +1 8 5 25
H 1.09543663 +1 113.1556777 +1 172.3909486 +1 9 3 2
H 1.10288556 +1 112.0827670 +1 121.3378424 +1 9 3 27
H 1.09848183 +1 110.9536038 +1 118.8317010 +1 9 3 28