PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
thiolacetic acid
2126 Thiolacetic acid
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ΔHf: -43.5 kcal/mol, REF: S. W. Benson, F. R. Cruickshank, D. M. Golden, G. R. Haugen, H. E. O'Neal, A. S. Rodgers, R. Shaw, R. Walsh, Chem. Rev., 69, 279 (1969).
I.P.: 9.7 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
Thiolacetic acid
H=-43.5 I=9.7 IR=LLNBS82 HR=BCGH1969
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.48661659 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 1.82086674 +1 114.9243390 +1 0.0000000 +0 2 1 0
H 1.34253883 +1 98.9524245 +1 -179.9352286 +1 3 2 1
O 1.19683925 +1 120.2639465 +1 -0.0517475 +1 2 3 4
H 1.09894154 +1 115.3011888 +1 179.8929938 +1 1 2 5
H 1.10473201 +1 110.4076633 +1 58.4429890 +1 1 2 5
H 1.10471937 +1 110.3947479 +1 -58.6701867 +1 1 2 5