PM7 Accuracy

thiirane   2071 Thiirane

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    #  Species Formula
  2061 Carbon sulfide (Geo)CS
  2062 Thioformaldehyde (Geo)CH2S
  2063 ThioformaldehydeCH2S
  2064 Methanethio radicalCH3S
  2065 Thiomethanol (Geo)CH4S
  2066 ThiomethanolCH4S
  2067 CH3-B=S (Geo)H3BCS
  2068 Thioketene, H2CCSC2H2S
  2069 C2H3SC2H3S
  2070 Thioacetaldehyde (Geo)C2H4S
  2071 Thiirane C2H4S
  2072 Thioethanol (Geo)C2H6S
  2073 Dimethyl thioetherC2H6S
  2074 Dimethyl thioether (Geo)C2H6S
  2075 ThioethanolC2H6S
  2076 (CH3)2S-BH3H9BC2S
  2077 ThietaneC3H6S
  2078 1-PropanthiolC3H8S
  2079 IsopropanthiolC3H8S
  2080 MethylethylthioetherC3H8S
  2081 ThiopheneC4H4S


DHf: 19.7 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 8.9 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).
  
 PM7
Thiirane
 I=8.87 H=19.7 HR=C&P1970 IR=RDSH1977
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  S     1.85249137  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.48666302  1   66.4072793  1    0.0000000  0     1     2     0
  H     1.09057203  1  117.4697591  1 -112.5147493  1     1     2     3
  H     1.09057169  1  117.4568229  1  112.5025468  1     1     2     3
  H     1.09015677  1  119.6868210  1  109.2905919  1     3     1     2
  H     1.09015695  1  119.7004507  1 -109.3024650  1     3     1     2