PM7 Accuracy

1-propanthiol   2078 1-Propanthiol

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    #  Species Formula
  2068 Thioketene, H2CCSC2H2S
  2069 C2H3SC2H3S
  2070 Thioacetaldehyde (Geo)C2H4S
  2071 ThiiraneC2H4S
  2072 Thioethanol (Geo)C2H6S
  2073 Dimethyl thioetherC2H6S
  2074 Dimethyl thioether (Geo)C2H6S
  2075 ThioethanolC2H6S
  2076 (CH3)2S-BH3H9BC2S
  2077 ThietaneC3H6S
  2078 1-Propanthiol C3H8S
  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 ButanethiolC4H10S


DHf: -16.2 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 9.2 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
1-Propanthiol
 H=-16.2 HR=C&P1970 I=9.19 IR=LLNBS82
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53059331  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.52671831  1  110.0848454  1    0.0000000  0     2     1     0
  S     1.84382625  1  109.0820590  1  179.9408245  1     3     2     1
  H     1.33766234  1   99.6358838  1  179.9584562  1     4     3     2
  H     1.10411278  1  110.6723672  1   59.2717382  1     3     2     1
  H     1.10406692  1  110.6652638  1  -59.4092285  1     3     2     1
  H     1.10944329  1  110.9626137  1   58.5895744  1     2     3     4
  H     1.10934256  1  110.9587850  1  -58.6934861  1     2     3     4
  H     1.09578547  1  111.6288410  1   60.3558425  1     1     2     3
  H     1.09653197  1  111.0108977  1 -179.9289160  1     1     2     3
  H     1.09578456  1  111.6367438  1  -60.1991353  1     1     2     3