Accuracy
benzenecarbothioamide
2115 Benzenecarbothioamide
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Geometry predicted using PM7
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 +1 0.00000000 +1 0.00000000 +1
C 1.39264766 +1 0.00000000 +1 0.00000000 +1
C 2.09238356 +1 1.20574606 +1 0.00000000 +1
C 1.39902688 +1 2.41507454 +1 0.00184749 +1
C 0.00653681 +1 2.42126105 +1 0.00325399 +1
C -0.69521640 +1 1.21232910 +1 -0.00148673 +1
C -2.15528244 +1 1.21758043 +1 -0.00877156 +1
S -3.02624203 +1 0.78738485 +1 -1.42411984 +1
H -0.53689488 +1 3.36405438 +1 0.00362511 +1
N -2.82728710 +1 1.57596258 +1 1.11694913 +1
H -0.54905648 +1 -0.94137908 +1 -0.00689984 +1
H -2.83319160 +1 1.82619022 +1 -2.24120677 +1
H 1.93450372 +1 -0.94400998 +1 -0.00198839 +1
H 3.18054801 +1 1.20289092 +1 -0.00222533 +1
H -2.33742660 +1 1.71218724 +1 1.97554715 +1
H 1.94571705 +1 3.35613662 +1 0.00144053 +1
H -3.82424819 +1 1.52416226 +1 1.16507947 +1