PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
thiomethanol
2064 Thiomethanol
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ΔHf: -5.4 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.5 Debye, REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
I.P.: 9.4 eV, REF: H. M. Rosenstock, K. Draxl, B. W. Steiner, J. T. Herron, "Energetics of Gaseous Ions," J. Phys. Ref. Data, 6 Suppl. 1 (1977).
SYMMETRY PM7
Thiomethanol
D=1.52 I=9.44 IR=RDSH1977 H=-5.4 HR=C&P1970 DR=MCC1974 S=60.99 CP=12.02
S 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.82042573 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 1.09500418 +1 112.2194115 +1 0.0000000 +0 2 1 0
XX 1.00000000 +0 138.7184322 +1 -175.9249811 +1 2 1 3
H 1.09644952 +1 54.8250027 +1 84.2663348 +1 2 4 1
H 1.09644952 +0 54.8250027 +0 -77.3990689 +1 2 4 1
H 1.33859557 +1 99.6881346 +1 -61.4380482 +1 1 2 3