PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
thionyl chloride
2550 Thionyl chloride
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ΔHf: -50.8 kcal/mol, REF: D. D. Wagman, W. H. Evans, V. B. Parker, T. Hawlow, S. M. Bailey, R. H. Schumm, Natl. Bur. Stand. (U.S.), Tech. Note, No 270-3 (1968) and "Errata in NBS Technical Note 270-8" (1981).
I.P.: 11.1 eV, REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
PM7
Thionyl chloride
H=-50.8 HR=WEPH1968 I=11.1 IR=LLNBS82
S 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.43973885 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cl 2.06343891 +1 108.7461620 +1 0.0000000 +0 1 2 0
Cl 2.06345569 +1 108.7130203 +1 104.7733352 +1 1 2 3