PM7 Accuracy

thiolacetic acid   2128 Thiolacetic acid

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    #  Species Formula
  2118 BenzenecarbothioamideC7H8NS
  2119 N,N-(Dimethyl)thiobenzamideC9H11NS
  2120 PhenothiazineC12H9NS
  2121 ThioureaCH4N2S
  2122 TetramethylthioureaC5H12N2S
  2123 4,6-Bis(isopropylamino)-2-methylmercapto)-s-triazineC10H19N5S
  2124 Sulfur monoxide (triplet)OS
  2125 HOSHOS
  2126 Carbon oxysulfideCOS
  2127 Ethyne sulfenic acidC2H2OS
  2128 Thiolacetic acid C2H4OS
  2129 Dimethyl sulfoxideC2H6OS
  2130 Dimethyl sulfoxide (Geo)C2H6OS
  2131 S-EthylthioacetateC4H8OS
  2132 Diethyl sulfoxideC4H10OS
  2133 Benzenesulfenic acidC6H6OS
  2134 Dipropyl sulfoxideC6H14OS
  2135 PhenoxathiinC12H8OS
  2136 Diphenyl sulfoxideC12H10OS
  2137 ThioxanthoneC13H8OS
  2138 Bis-diethylamine sulfoxideC8H20N2OS


DHf: -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