Accuracy
toluenethiol
2098 Toluenethiol
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Geometry predicted using PM7
ΔHf: 23.6 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
PM7
Toluenethiol
H=23.6 HR=C&P1970
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.79247786 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39386403 +1 59.9351916 +1 0.0000000 +0 1 2 0
C 1.39385942 +1 59.9383338 +1 -179.9760565 +1 1 2 3
C 1.39270610 +1 120.1660263 +1 -0.0212752 +1 3 1 2
C 1.39275867 +1 120.1556258 +1 -0.0162092 +1 4 1 2
H 1.08789340 +1 120.0819806 +1 -179.9246989 +1 1 3 2
H 1.08845569 +1 119.9670715 +1 179.8625743 +1 3 1 2
H 1.08841408 +1 119.9887792 +1 -179.8597911 +1 4 1 2
H 1.08850713 +1 119.8352569 +1 179.6295331 +1 5 3 1
H 1.08849032 +1 119.8165260 +1 -179.6318078 +1 6 4 1
C 1.48908666 +1 120.1363333 +1 179.9283674 +1 2 5 6
H 1.10631619 +1 112.0270323 +1 30.1873668 +1 12 2 5
H 1.10630217 +1 112.0178634 +1 149.6966802 +1 12 2 5
S 1.84367847 +1 106.0353125 +1 -90.0526573 +1 12 2 5
H 1.33843315 +1 99.3798764 +1 -179.9785497 +1 15 12 2