PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
isopropanthiol
2077 Isopropanthiol
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ΔHf: -18.1 kcal/mol, REF: M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
I.P.: 9.1 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.
NOINTER NOXYZ PM7
Isopropanthiol
H=-18.1 HR=JANAF86 I=9.14 IR=LLNBS82
C -0.00741106 +1 0.09189770 +1 -0.17742421 +1
C 1.51376315 +1 0.12130134 +1 -0.14024704 +1
C -0.60090071 +1 1.46437220 +1 0.10889024 +1
S -0.62609338 +1 -0.44520420 +1 -1.84737202 +1
H -0.38886283 +1 -0.64334320 +1 0.56988089 +1
H 1.95808609 +1 -0.87284269 +1 -0.26803807 +1
H 1.94220401 +1 0.77581903 +1 -0.91190766 +1
H 1.87100307 +1 0.50495740 +1 0.82606836 +1
H -1.69915808 +1 1.46284459 +1 0.07311971 +1
H -0.25037274 +1 2.22876911 +1 -0.59799264 +1
H -0.32139111 +1 1.80690409 +1 1.11478901 +1
H 0.06423879 +1 -1.58376509 +1 -1.98058161 +1