Accuracy

1-propanthiol   2075 1-Propanthiol

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    #  Species Formula
  2065 Thioketene, H2CCSC2H2S
  2066 C2H3SC2H3S
  2067 Thioacetaldehyde (Geo)C2H4S
  2068 ThiiraneC2H4S
  2069 Thioethanol (Geo)C2H6S
  2070 Dimethyl thioetherC2H6S
  2071 Dimethyl thioether (Geo)C2H6S
  2072 ThioethanolC2H6S
  2073 (CH3)2S-BH3H9BC2S
  2074 ThietaneC3H6S
  2075 1-Propanthiol C3H8S
  2076 IsopropanthiolC3H8S
  2077 MethylethylthioetherC3H8S
  2078 ThiopheneC4H4S
  2079 Thiophene (Geo)C4H4S
  2080 2,3-DihydrothiopheneC4H6S
  2081 2,5-DihydrothiopheneC4H6S
  2082 cis DimethylthiiraneC4H8S
  2083 TetrahydrothiopheneC4H8S
  2084 trans dimethylthiiraneC4H8S
  2085 ButanethiolC4H10S


ΔHf: -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