PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
1-heptanethiol
2101 1-Heptanethiol
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ΔHf: -35.7 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
1-Heptanethiol
H=-35.73 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52872259 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.53453050 +1 110.9491098 +1 0.0000000 +0 2 1 0
C 1.53399561 +1 110.6737023 +1 179.8910880 +1 3 2 1
C 1.53382227 +1 110.6934800 +1 -179.9832125 +1 4 3 2
C 1.53727100 +1 110.4473886 +1 179.9186395 +1 5 4 3
C 1.52566771 +1 109.9227514 +1 -179.9960973 +1 6 5 4
S 1.84291760 +1 109.0562155 +1 179.9944752 +1 7 6 5
H 1.09562847 +1 111.4495115 +1 60.1936493 +1 1 2 3
H 1.09564842 +1 111.4584768 +1 -120.1398643 +1 1 2 9
H 1.09556707 +1 111.2267667 +1 -119.9306485 +1 1 2 10
H 1.10637883 +1 109.9387943 +1 -121.9367679 +1 2 1 3
H 1.10647961 +1 109.9306303 +1 -116.1602023 +1 2 1 12
H 1.10566644 +1 109.9779068 +1 121.9081687 +1 3 2 4
H 1.10577989 +1 109.9668010 +1 116.2104331 +1 3 2 14
H 1.10618202 +1 109.9925592 +1 -121.8733473 +1 4 3 5
H 1.10626995 +1 109.9826136 +1 -116.2683638 +1 4 3 16
H 1.10580013 +1 109.9826461 +1 121.8014566 +1 5 4 6
H 1.10591271 +1 109.9759268 +1 116.4242114 +1 5 4 18
H 1.10889817 +1 109.4634895 +1 -122.2225114 +1 6 5 7
H 1.10897114 +1 109.4607243 +1 -115.5324457 +1 6 5 20
H 1.10455935 +1 110.6844830 +1 120.5472397 +1 7 6 8
H 1.10449991 +1 110.7187801 +1 118.8031888 +1 7 6 22
H 1.33824979 +1 99.5433128 +1 -179.9530900 +1 8 7 6