PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

butanethiol   2086 Butanethiol

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    #  Species Formula
  2076 1-PropanthiolC3H8S
  2077 IsopropanthiolC3H8S
  2078 MethylethylthioetherC3H8S
  2079 ThiopheneC4H4S
  2080 Thiophene (Geo)C4H4S
  2081 2,3-DihydrothiopheneC4H6S
  2082 2,5-DihydrothiopheneC4H6S
  2083 cis DimethylthiiraneC4H8S
  2084 TetrahydrothiopheneC4H8S
  2085 trans dimethylthiiraneC4H8S
  2086 Butanethiol C4H10S
  2087 Diethyl thioetherC4H10S
  2088 MethylpropylthioetherC4H10S
  2089 (CH3CH2)2S-BH3H13BC4S
  2090 CyclopentanthiolC5H10S
  2091 ThiacyclohexaneC5H10S
  2092 ThiophenolC6H6S
  2093 CyclohexanethiolC6H12S
  2094 2,3-Dimethyl-2-butanethiolC6H14S
  2095 2-Methyl-2-pentanethiolC6H14S
  2096 Butyl ethyl sulfideC6H14S


ΔHf: -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