Accuracy

3,6-dithiaoctane   2253 3,6-Dithiaoctane

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  2243 (CH3)2S=SC2H6S2
  2244 1,2-EthanedithiolC2H6S2
  2245 2,3-DithiabutaneC2H6S2
  2246 CH3SCH2SHC2H6S2
  2247 2,3-Dithiabutane (Geo)C2H6S2
  2248 Ethanedithiol-1,2C2H6S2
  2249 2,3-Dithiabutane (Geo)C2H6S2
  2250 Propane-1,3-dithiolC3H8S2
  2251 (C2H5S)2C4H10S2
  2252 1,4-ButanedithiolC4H10S2
  2253 3,6-Dithiaoctane C6H14S2
  2254 Dipropyl disulfideC6H14S2
  2255 Ethyl tert-butyl disulfideC6H14S2
  2256 Isopropyl tert-butyl disulfideC7H16S2
  2257 Di-tert-butyl disulfideC8H18S2
  2258 DibutyldisulfideC8H18S2
  2259 Diphenyl disulfideC12H10S2
  2260 Diisopropyldithiocarbamic acidC7H15NS2
  2261 Dipropyldithiocarbamic acidC7H15NS2
  2262 S2(CN)2C2N2S2
  2263 ThiocyanogenC2N2S2


ΔHf: -19.8 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.
  
 PM7
3,6-Dithiaoctane
 H=-19.83 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.51905920 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     1.84256966 +1  108.6947239 +1    0.0000000 +0     2     1     0
  C     1.84720841 +1  101.1393168 +1  178.1705720 +1     3     2     1
  C     1.51550746 +1  107.9700230 +1  173.3285383 +1     4     3     2
  S     1.84725099 +1  108.1003449 +1  179.3204855 +1     5     4     3
  C     1.84257314 +1  100.9566734 +1  173.4973801 +1     6     5     4
  C     1.51906579 +1  108.7827502 +1  179.0112050 +1     7     6     5
  H     1.09897075 +1  112.5076178 +1   60.6909967 +1     1     2     3
  H     1.09908602 +1  112.5138594 +1 -121.3755638 +1     1     2     9
  H     1.09927108 +1  110.6790465 +1 -119.3177455 +1     1     2    10
  H     1.10490650 +1  110.8870227 +1 -120.4640821 +1     2     1     3
  H     1.10480614 +1  110.9167057 +1 -118.9012288 +1     2     1    12
  H     1.10717754 +1  109.1522082 +1 -121.7889494 +1     4     3     5
  H     1.10735636 +1  108.8809360 +1 -116.4717651 +1     4     3    14
  H     1.10729762 +1  111.7862907 +1  120.0887661 +1     5     4     6
  H     1.10753631 +1  111.9222378 +1  120.0336697 +1     5     4    16
  H     1.10493921 +1  109.5602002 +1  121.3262755 +1     7     6     8
  H     1.10489358 +1  109.6121055 +1  117.2414050 +1     7     6    18
  H     1.09903519 +1  112.4920225 +1  -60.5874127 +1     8     7     6
  H     1.09902583 +1  112.4826728 +1  121.3437722 +1     8     7    20
  H     1.09925192 +1  110.6741709 +1  119.3238921 +1     8     7    21