PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
thiirane
2069 Thiirane
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ΔHf: 19.7 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 8.9 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).
PM7
Thiirane
I=8.87 H=19.7 HR=C&P1970 IR=RDSH1977
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 1.85249137 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.48666302 +1 66.4072793 +1 0.0000000 +0 1 2 0
H 1.09057203 +1 117.4697591 +1 -112.5147493 +1 1 2 3
H 1.09057169 +1 117.4568229 +1 112.5025468 +1 1 2 3
H 1.09015677 +1 119.6868210 +1 109.2905919 +1 3 1 2
H 1.09015695 +1 119.7004507 +1 -109.3024650 +1 3 1 2