PM7 Accuracy

ethyl tert-butyl disulfide   2258 Ethyl tert-butyl disulfide

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    #  Species Formula
  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 disulfideC6H14S2
  2258 Ethyl tert-butyl disulfide C6H14S2
  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
  2268 1,3-Dithiolan-2-oneC3H4OS2


DHf: -32.8 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
Ethyl tert-butyl disulfide
 H=-32.8 HR=NIST
  C    -0.00740894  1   0.03712129  1   0.01742882  1
  C     1.39876087  1  -0.29895291  1   0.50187154  1
  C    -0.13810220  1   1.53378894  1  -0.23613158  1
  C    -0.34155500  1  -0.75704798  1  -1.24447237  1
  S    -1.29824469  1  -0.52565444  1   1.25538101  1
  S    -0.99195951  1   0.31005247  1   3.04063802  1
  C     0.17822361  1  -0.75960369  1   3.97891995  1
  C     0.40608064  1  -0.13758366  1   5.34540541  1
  H     1.70425212  1   0.30462104  1   1.36546371  1
  H     1.51243065  1  -1.35607576  1   0.77102367  1
  H     2.13495441  1  -0.09700984  1  -0.28923251  1
  H     0.10937211  1   2.13393755  1   0.64918741  1
  H    -1.15015915  1   1.81910997  1  -0.55186210  1
  H     0.54507682  1   1.85614639  1  -1.03325597  1
  H    -1.35562454  1  -0.55742388  1  -1.61659900  1
  H    -0.25159730  1  -1.84134594  1  -1.09602187  1
  H     0.34635528  1  -0.49247414  1  -2.05913063  1
  H    -0.24180196  1  -1.77789768  1   4.07575065  1
  H     1.13041100  1  -0.85577527  1   3.42792274  1
  H     0.85320595  1   0.86420153  1   5.28562250  1
  H    -0.52164562  1  -0.04997240  1   5.92827543  1
  H     1.09594454  1  -0.75607083  1   5.93812403  1