PM7 Accuracy

methylpropylthioether   2090 Methylpropylthioether

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    #  Species Formula
  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 ButanethiolC4H10S
  2089 Diethyl thioetherC4H10S
  2090 Methylpropylthioether C4H10S
  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
  2099 Methyl pentyl sulfideC6H14S
  2100 Methyl phenyl sulfideC7H8S


DHf: -19.5 kcal/mol,     REF: H. Mackle, P. A. G. O'Hare, Tetrahedron, 19, 961 (1963).
  
 PM7
Methylpropylthioether
 H=-19.5 HR=MO1963
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  S     1.82229712  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.84029123  1  101.8367500  1    0.0000000  0     2     1     0
  C     1.52731950  1  109.1468001  1  179.7840381  1     3     2     1
  C     1.53118019  1  109.8893163  1  179.9514895  1     4     3     2
  H     1.09626609  1  111.0361462  1  179.9167366  1     5     4     3
  H     1.09570614  1  111.5749453  1   60.1470695  1     5     4     3
  H     1.09569568  1  111.5651596  1  -60.3237482  1     5     4     3
  H     1.10887535  1  110.9963542  1   58.6813830  1     4     3     2
  H     1.10888250  1  111.0012277  1  -58.7582785  1     4     3     2
  H     1.10387320  1  109.8000700  1   58.3430282  1     3     2     1
  H     1.10389957  1  109.7802353  1  -58.7720838  1     3     2     1
  H     1.09729725  1  107.8993264  1 -179.9148606  1     1     2     3
  H     1.09376721  1  112.0288638  1   61.3217338  1     1     2     3
  H     1.09377394  1  112.0429625  1  -61.1400346  1     1     2     3