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

thiomethanol   2064 Thiomethanol

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    #  Species Formula
  2054 Hydrogen sulfide (H2S)H2S
  2055 Beryllium sulfide (Geo)BeS
  2056 Boron sulfideBS
  2057 S=B-H (Geo)HBS
  2058 Carbon sulfideCS
  2059 Carbon sulfide (Geo)CS
  2060 Thioformaldehyde (Geo)CH2S
  2061 ThioformaldehydeCH2S
  2062 Methanethio radicalCH3S
  2063 Thiomethanol (Geo)CH4S
  2064 Thiomethanol CH4S
  2065 CH3-B=S (Geo)H3BCS
  2066 Thioketene, H2CCSC2H2S
  2067 C2H3SC2H3S
  2068 Thioacetaldehyde (Geo)C2H4S
  2069 ThiiraneC2H4S
  2070 Thioethanol (Geo)C2H6S
  2071 Dimethyl thioetherC2H6S
  2072 Dimethyl thioether (Geo)C2H6S
  2073 ThioethanolC2H6S
  2074 (CH3)2S-BH3H9BC2S


ΔHf: -5.4 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.5 Debye,     REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
I.P.: 9.4 eV,     REF: H. M. Rosenstock, K. Draxl, B. W. Steiner, J. T. Herron, "Energetics of Gaseous Ions," J. Phys. Ref. Data, 6 Suppl. 1 (1977).
  
 SYMMETRY PM7
Thiomethanol
 D=1.52 I=9.44 IR=RDSH1977 H=-5.4 HR=C&P1970 DR=MCC1974 S=60.99 CP=12.02
  S     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.82042573 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     1.09500418 +1  112.2194115 +1    0.0000000 +0     2     1     0
 XX     1.00000000 +0  138.7184322 +1 -175.9249811 +1     2     1     3
  H     1.09644952 +1   54.8250027 +1   84.2663348 +1     2     4     1
  H     1.09644952 +0   54.8250027 +0  -77.3990689 +1     2     4     1
  H     1.33859557 +1   99.6881346 +1  -61.4380482 +1     1     2     3