PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
thioethanol
2073 Thioethanol
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ΔHf: -11.0 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.: 9.2 eV, REF: I. Omura, K. Higasi, H. Baba, Bull. Chem. Soc. Japan, 29, 504 (1956).
PM7
Thioethanol
I=9.21 D=1.52 H=-11.0 HR=C&P1970 IR=OHB1956 DR=MCC1974 S=70.79 CP=17.71
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.51823322 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 1.09915756 +1 112.5336091 +1 0.0000000 +0 2 1 0
H 1.09923184 +1 112.4296899 +1 121.1825293 +1 2 1 3
H 1.09914723 +1 110.7888308 +1 -119.4287680 +1 2 1 3
H 1.10462137 +1 110.8322165 +1 61.1248829 +1 1 2 3
H 1.10462847 +1 110.8301760 +1 -179.9380175 +1 1 2 3
S 1.84591469 +1 108.9632469 +1 -59.4173897 +1 1 2 3
H 1.33766764 +1 99.5727851 +1 179.7645953 +1 8 1 2