PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
benzenecarbothioamide
2116 Benzenecarbothioamide
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ΔHf: 35.3 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.
INT PM7
Benzenecarbothioamide
H=35.33 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.39264766 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39407815 +1 120.1280675 +1 0.0000000 +0 2 1 0
C 1.39399508 +1 120.0445208 +1 0.0877221 +1 3 2 1
C 1.39250452 +1 120.0819753 +1 -0.0210270 +1 4 3 2
C 1.39752277 +1 119.8323199 +1 0.0702643 +1 1 2 3
C 1.46009366 +1 120.0383299 +1 179.6700740 +1 6 1 2
S 1.71663904 +1 120.7015357 +1 -72.8330396 +1 7 6 1
H 1.08819916 +1 120.2139584 +1 -179.9346788 +1 5 4 3
N 1.35914499 +1 119.4220170 +1 107.5934960 +1 7 6 1
H 1.08981888 +1 120.2520745 +1 179.5800582 +1 1 2 3
H 1.33567066 +1 103.6587537 +1 -71.9238205 +1 8 7 6
H 1.08846993 +1 119.8555103 +1 -179.8793166 +1 2 1 3
H 1.08817047 +1 119.9776653 +1 -179.8647330 +1 3 2 1
H 0.99785321 +1 120.3939640 +1 -8.4061905 +1 10 7 6
H 1.08833274 +1 120.0190106 +1 -179.9753010 +1 4 3 2
H 0.99946547 +1 121.2928496 +1 -175.3801768 +1 10 7 6