PM7 Accuracy

carbon disulfide   2243 Carbon disulfide

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    #  Species Formula
  2233 Phosphorus monosulfidePS
  2234 Phosphorus sulfidePS
  2235 Thiophosphoryl fluoride (Geo)F3PS
  2236 Sulfur dimer (Geo)S2
  2237 Sulfur dimerS2
  2238 HS2HS2
  2239 H2S2 (Geo)H2S2
  2240 Hydrogen disulfideH2S2
  2241 BS2BS2
  2242 S-B-B-SB2S2
  2243 Carbon disulfide CS2
  2244 Carbon disulfide (Geo)CS2
  2245 CH3SSHCH4S2
  2246 (CH3)2S=SC2H6S2
  2247 1,2-EthanedithiolC2H6S2
  2248 2,3-DithiabutaneC2H6S2
  2249 CH3SCH2SHC2H6S2
  2250 2,3-Dithiabutane (Geo)C2H6S2
  2251 Ethanedithiol-1,2C2H6S2
  2252 2,3-Dithiabutane (Geo)C2H6S2
  2253 Propane-1,3-dithiolC3H8S2


DHf: 28.0 kcal/mol,     REF: M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
I.P.: 10.1 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
Carbon disulfide
 I=10.08 H=28.0 HR=JANAF86 IR=RDSH1977
  S     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52273363  1    0.0000000  0    0.0000000  0     1     0     0
  S     1.52273363  0  179.9992098  1  180.0000000  0     2     1     0
 
   2  1    3