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

isopropyl tert-butyl disulfide   2257 Isopropyl tert-butyl disulfide

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    #  Species Formula
  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
  2257 Isopropyl tert-butyl disulfide C7H16S2
  2258 Di-tert-butyl disulfideC8H18S2
  2259 DibutyldisulfideC8H18S2
  2260 Diphenyl disulfideC12H10S2
  2261 Diisopropyldithiocarbamic acidC7H15NS2
  2262 Dipropyldithiocarbamic acidC7H15NS2
  2263 S2(CN)2C2N2S2
  2264 ThiocyanogenC2N2S2
  2265 Bis-diethylamino disulfideC8H20N2S2
  2266 1,3-Dithiolan-2-oneC3H4OS2
  2267 Li(I)O2S2 (YUBVUM) (Geo)H26LiC21NO2S2


ΔHf: -39.9 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
Isopropyl tert-butyl disulfide
 H=-39.9 HR=NIST
  C    -0.08870157 +1   0.10969300 +1  -0.06984082 +1
  C     0.80650163 +1   0.12593099 +1   1.15976597 +1
  C    -0.51716299 +1   1.51744203 +1  -0.46395718 +1
  S     0.81578076 +1  -0.59832392 +1  -1.53313970 +1
  S     0.86939545 +1  -2.58619200 +1  -1.37020667 +1
  C    -0.65424021 +1  -3.36140497 +1  -2.14267605 +1
  C    -0.75789175 +1  -2.97240510 +1  -3.61220885 +1
  C    -1.91033636 +1  -2.94938797 +1  -1.38293074 +1
  C    -0.41430898 +1  -4.86472684 +1  -1.99983083 +1
  H    -0.98982512 +1  -0.51551491 +1   0.12863460 +1
  H     1.10006051 +1  -0.88293540 +1   1.47926692 +1
  H     1.73226501 +1   0.69424026 +1   0.99717062 +1
  H     0.29277327 +1   0.59018142 +1   2.01224208 +1
  H     0.33535364 +1   2.17252419 +1  -0.68967391 +1
  H    -1.18043905 +1   1.52641838 +1  -1.33924349 +1
  H    -1.06840400 +1   1.99539194 +1   0.35833853 +1
  H     0.15649625 +1  -3.20637012 +1  -4.17390813 +1
  H    -0.95943112 +1  -1.90299369 +1  -3.75572110 +1
  H    -1.57698570 +1  -3.51399303 +1  -4.10385922 +1
  H    -1.84111721 +1  -3.16657000 +1  -0.30932324 +1
  H    -2.14369826 +1  -1.88391574 +1  -1.49636009 +1
  H    -2.78635851 +1  -3.49828175 +1  -1.75691176 +1
  H    -0.33386703 +1  -5.18413723 +1  -0.95239733 +1
  H     0.49463128 +1  -5.19915579 +1  -2.51727503 +1
  H    -1.24811037 +1  -5.43052952 +1  -2.43701529 +1