Accuracy

thiirane   2068 Thiirane

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    #  Species Formula
  2058 Carbon sulfide (Geo)CS
  2059 Thioformaldehyde (Geo)CH2S
  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 Thiirane C2H4S
  2069 Thioethanol (Geo)C2H6S
  2070 Dimethyl thioetherC2H6S
  2071 Dimethyl thioether (Geo)C2H6S
  2072 ThioethanolC2H6S
  2073 (CH3)2S-BH3H9BC2S
  2074 ThietaneC3H6S
  2075 1-PropanthiolC3H8S
  2076 IsopropanthiolC3H8S
  2077 MethylethylthioetherC3H8S
  2078 ThiopheneC4H4S


ΔHf: 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