PM7 Accuracy

butanethiol   2088 Butanethiol

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    #  Species Formula
  2078 1-PropanthiolC3H8S
  2079 IsopropanthiolC3H8S
  2080 MethylethylthioetherC3H8S
  2081 ThiopheneC4H4S
  2082 Thiophene (Geo)C4H4S
  2083 2,3-DihydrothiopheneC4H6S
  2084 2,5-DihydrothiopheneC4H6S
  2085 cis DimethylthiiraneC4H8S
  2086 TetrahydrothiopheneC4H8S
  2087 trans dimethylthiiraneC4H8S
  2088 Butanethiol C4H10S
  2089 Diethyl thioetherC4H10S
  2090 MethylpropylthioetherC4H10S
  2091 (CH3CH2)2S-BH3H13BC4S
  2092 CyclopentanthiolC5H10S
  2093 ThiacyclohexaneC5H10S
  2094 ThiophenolC6H6S
  2095 CyclohexanethiolC6H12S
  2096 2,3-Dimethyl-2-butanethiolC6H14S
  2097 2-Methyl-2-pentanethiolC6H14S
  2098 Butyl ethyl sulfideC6H14S


DHf: -21.1 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.
  
 PM7
Butanethiol
 H=-21.1 HR=JANAF86 I=9.15 IR=LLNBS82
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53763573  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.52568746  1  110.0468096  1    0.0000000  0     2     1     0
  S     1.84373913  1  108.9637981  1  179.9214554  1     3     2     1
  H     1.33756428  1   99.6116232  1  179.9900272  1     4     3     2
  H     1.10413596  1  110.7566687  1   59.3455025  1     3     2     1
  H     1.10416745  1  110.7415376  1  -59.4984557  1     3     2     1
  H     1.10882845  1  111.0790239  1   58.5952160  1     2     3     4
  H     1.10890035  1  111.0576563  1  -58.7747315  1     2     3     4
  H     1.10646153  1  110.0609033  1   58.2039328  1     1     2     3
  C     1.52800160  1  110.6763160  1  179.9391053  1     1     2     3
  H     1.10647321  1  110.0684725  1  -58.3085482  1     1     2     3
  H     1.09603869  1  111.5350082  1   59.9987808  1    11     1     2
  H     1.09602186  1  111.1949618  1  179.9027576  1    11     1     2
  H     1.09602544  1  111.5264867  1  -60.2025057  1    11     1     2