PM7 Accuracy

thiomethanol   2066 Thiomethanol

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    #  Species Formula
  2056 Hydrogen sulfide (H2S)H2S
  2057 Beryllium sulfide (Geo)BeS
  2058 Boron sulfideBS
  2059 S=B-H (Geo)HBS
  2060 Carbon sulfideCS
  2061 Carbon sulfide (Geo)CS
  2062 Thioformaldehyde (Geo)CH2S
  2063 ThioformaldehydeCH2S
  2064 Methanethio radicalCH3S
  2065 Thiomethanol (Geo)CH4S
  2066 Thiomethanol CH4S
  2067 CH3-B=S (Geo)H3BCS
  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


DHf: -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
 
   5  1    6
   5  2    6