PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
thiophenol
2092 Thiophenol
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ΔHf: 26.9 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 8.5 eV, REF: G. Gleiter, J. Spanget-Larsen, "Topics in Current Chemistry," 86, 139 (1979).
PM7
Thiophenol
H=26.9 HR=C&P1970 I=8.47 IR=GSL1979
S 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.77074632 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39374115 +1 122.1029199 +1 0.0000000 +0 2 1 0
C 1.39558972 +1 120.6155161 +1 -179.9935502 +1 2 3 1
C 1.39431409 +1 119.4830449 +1 179.9764793 +1 3 2 1
C 1.39306848 +1 119.4675555 +1 -179.9888192 +1 4 2 1
C 1.39319193 +1 120.2766420 +1 -0.0074725 +1 5 3 2
H 1.33981265 +1 100.5824691 +1 0.0593307 +1 1 2 3
H 1.08823138 +1 121.5658683 +1 -0.0137065 +1 3 2 1
H 1.09071817 +1 121.2439244 +1 0.0143991 +1 4 2 1
H 1.08925120 +1 119.7394214 +1 -179.9995795 +1 5 3 2
H 1.08937449 +1 119.7539503 +1 -179.9999470 +1 6 4 2
H 1.08832172 +1 120.0467528 +1 179.9992028 +1 7 5 3