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

thietane   2075 Thietane

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    #  Species Formula
  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
  2075 Thietane C3H6S
  2076 1-PropanthiolC3H8S
  2077 IsopropanthiolC3H8S
  2078 MethylethylthioetherC3H8S
  2079 ThiopheneC4H4S
  2080 Thiophene (Geo)C4H4S
  2081 2,3-DihydrothiopheneC4H6S
  2082 2,5-DihydrothiopheneC4H6S
  2083 cis DimethylthiiraneC4H8S
  2084 TetrahydrothiopheneC4H8S
  2085 trans dimethylthiiraneC4H8S


ΔHf: 4.4 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
I.P.: 8.6 eV,     REF: G. Gleiter, J. Spanget-Larsen, "Topics in Current Chemistry," 86, 139 (1979).
  
 PM7
Thietane
 H=4.4 HR=NIST I=8.65 IR=GSL1979 S=68.12 CP=16.32
  S     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.43702179 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.85397454 +1   39.0843816 +1    0.0000000 +0     1     2     0
  C     1.85397100 +1   78.1648580 +1   -0.0154355 +1     1     3     2
  H     1.10186735 +1  112.9582967 +1 -119.7638304 +1     2     3     1
  H     1.10187159 +1  112.9478887 +1  119.8034629 +1     2     3     1
  H     1.09476543 +1  113.5071393 +1  117.9023194 +1     3     1     4
  H     1.09476809 +1  113.5221535 +1 -117.9667109 +1     3     1     4
  H     1.09475443 +1  113.5066718 +1 -117.9114626 +1     4     1     3
  H     1.09475790 +1  113.5223559 +1  117.9759748 +1     4     1     3