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

2,3-dithiabutane   2246 2,3-Dithiabutane

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    #  Species Formula
  2236 HS2HS2
  2237 H2S2 (Geo)H2S2
  2238 Hydrogen disulfideH2S2
  2239 BS2BS2
  2240 S-B-B-SB2S2
  2241 Carbon disulfideCS2
  2242 Carbon disulfide (Geo)CS2
  2243 CH3SSHCH4S2
  2244 (CH3)2S=SC2H6S2
  2245 1,2-EthanedithiolC2H6S2
  2246 2,3-Dithiabutane C2H6S2
  2247 CH3SCH2SHC2H6S2
  2248 2,3-Dithiabutane (Geo)C2H6S2
  2249 Ethanedithiol-1,2C2H6S2
  2250 2,3-Dithiabutane (Geo)C2H6S2
  2251 Propane-1,3-dithiolC3H8S2
  2252 (C2H5S)2C4H10S2
  2253 1,4-ButanedithiolC4H10S2
  2254 3,6-DithiaoctaneC6H14S2
  2255 Dipropyl disulfideC6H14S2
  2256 Ethyl tert-butyl disulfideC6H14S2


ΔHf: -5.6 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 2.0 Debye,     REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
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).
  
 PM7
2,3-Dithiabutane
 D=1.98 H=-5.6 HR=C&P1970 DR=MCC1974 I=8.71 IR=RDSH1977
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     1.81650503 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     1.98780916 +1  109.8036988 +1    0.0000000 +0     2     1     0
  C     1.81648042 +1  109.7886252 +1   85.8863398 +1     3     2     1
  H     1.09840316 +1  107.5421428 +1  176.9645835 +1     4     3     2
  H     1.09552912 +1  112.4241825 +1   58.3944983 +1     4     3     2
  H     1.09418424 +1  112.5747127 +1  -64.3567600 +1     4     3     2
  H     1.09550855 +1  112.4148095 +1   58.6398956 +1     1     2     3
  H     1.09833701 +1  107.5668786 +1  177.2227152 +1     1     2     3
  H     1.09419721 +1  112.5693476 +1  -64.0905849 +1     1     2     3