Accuracy

dimethyl thioether   2070 Dimethyl thioether

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    #  Species Formula
  2060 ThioformaldehydeCH2S
  2061 Methanethio radicalCH3S
  2062 Thiomethanol (Geo)CH4S
  2063 ThiomethanolCH4S
  2064 CH3-B=S (Geo)H3BCS
  2065 Thioketene, H2CCSC2H2S
  2066 C2H3SC2H3S
  2067 Thioacetaldehyde (Geo)C2H4S
  2068 ThiiraneC2H4S
  2069 Thioethanol (Geo)C2H6S
  2070 Dimethyl thioether C2H6S
  2071 Dimethyl thioether (Geo)C2H6S
  2072 ThioethanolC2H6S
  2073 (CH3)2S-BH3H9BC2S
  2074 ThietaneC3H6S
  2075 1-PropanthiolC3H8S
  2076 IsopropanthiolC3H8S
  2077 MethylethylthioetherC3H8S
  2078 ThiopheneC4H4S
  2079 Thiophene (Geo)C4H4S
  2080 2,3-DihydrothiopheneC4H6S


ΔHf: -8.9 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," Freeman, San Francisco, 1963.
I.P.: 8.7 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
Dimethyl thioether
 D=1.5 I=8.65 H=-8.9 HR=C&P1970 IR=RDSH1977 DR=MCC1963
 
  S     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 XX     5.00000000 +0    0.0000000 +0    0.0000000 +0     1     0     0
 XX     5.00000000 +0   90.0000000 +0    0.0000000 +0     2     1     0
  C     1.82068320 +1   51.1971300 +1    0.0000000 +0     1     2     3
  C     1.82068320 +0   51.1971300 +0  180.0000000 +0     1     2     3
 XX     5.00000000 +0  127.6000000 +0    0.0000000 +0     5     1     2
 XX     5.00000000 +0  127.6000000 +0    0.0000000 +0     4     1     2
  H     1.09719423 +1  107.9639230 +1  180.0000000 +0     4     1     5
  H     1.09719423 +0  107.9639230 +0  180.0000000 +0     5     1     4
  H     1.09386787 +1   54.3382872 +1   91.7773654 +1     4     7     1
  H     1.09386787 +0   54.3382872 +0  -91.7773654 +0     4     7     1
  H     1.09386787 +0   54.3382872 +0  -91.7773654 +0     5     6     1
  H     1.09386787 +0   54.3382872 +0   91.7773654 +0     5     6     1
 
   4  1    5
   4  2    5
   6  2    7
   8  1    9
   8  2    9
  10  1   11   12   13
  10  2   11   12   13
  10  3   13
  10 14   11   12