PM7 Accuracy

dipropyl disulfide   2257 Dipropyl disulfide

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    #  Species Formula
  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
  2254 (C2H5S)2C4H10S2
  2255 1,4-ButanedithiolC4H10S2
  2256 3,6-DithiaoctaneC6H14S2
  2257 Dipropyl disulfide C6H14S2
  2258 Ethyl tert-butyl disulfideC6H14S2
  2259 Isopropyl tert-butyl disulfideC7H16S2
  2260 Di-tert-butyl disulfideC8H18S2
  2261 DibutyldisulfideC8H18S2
  2262 Diphenyl disulfideC12H10S2
  2263 Diisopropyldithiocarbamic acidC7H15NS2
  2264 Dipropyldithiocarbamic acidC7H15NS2
  2265 S2(CN)2C2N2S2
  2266 ThiocyanogenC2N2S2
  2267 Bis-diethylamino disulfideC8H20N2S2


DHf: -28.0 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
Dipropyl disulfide
 H=-28.04 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53120346  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.52696272  1  109.8652118  1    0.0000000  0     2     1     0
  S     1.83912150  1  108.4038033  1  179.7904015  1     3     2     1
  S     1.99496894  1  108.5547093  1 -177.4652813  1     4     3     2
  C     1.83882440  1  108.4863205  1  -86.6890766  1     5     4     3
  C     1.52715502  1  108.4011469  1 -176.4584881  1     6     5     4
  C     1.53125433  1  109.8020860  1 -179.9196104  1     7     6     5
  H     1.09573077  1  111.6067720  1   60.2872682  1     1     2     3
  H     1.09589414  1  111.5895520  1 -120.4844517  1     1     2     9
  H     1.09624604  1  111.0258610  1 -119.7447803  1     1     2    10
  H     1.10925885  1  109.4114787  1 -122.2854817  1     2     1     3
  H     1.10951660  1  109.3618661  1 -115.5174247  1     2     1    12
  H     1.10413893  1  110.6656618  1  120.9703581  1     3     2     4
  H     1.10552614  1  110.6441002  1  118.1921488  1     3     2    14
  H     1.10417441  1  110.1810140  1 -121.2607584  1     6     5     7
  H     1.10542252  1  110.1340584  1 -117.5725911  1     6     5    16
  H     1.10910507  1  111.1812490  1  121.2143544  1     7     6     8
  H     1.10944409  1  111.0912669  1  117.6520679  1     7     6    18
  H     1.09586260  1  111.6028504  1  -59.9097973  1     8     7     6
  H     1.09572403  1  111.6165141  1  120.5011724  1     8     7    20
  H     1.09633205  1  111.0375974  1  119.7546597  1     8     7    21