PM7 Accuracy

butyl ethyl sulfide   2098 Butyl ethyl sulfide

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    #  Species Formula
  2088 ButanethiolC4H10S
  2089 Diethyl thioetherC4H10S
  2090 MethylpropylthioetherC4H10S
  2091 (CH3CH2)2S-BH3H13BC4S
  2092 CyclopentanthiolC5H10S
  2093 ThiacyclohexaneC5H10S
  2094 ThiophenolC6H6S
  2095 CyclohexanethiolC6H12S
  2096 2,3-Dimethyl-2-butanethiolC6H14S
  2097 2-Methyl-2-pentanethiolC6H14S
  2098 Butyl ethyl sulfide C6H14S
  2099 Methyl pentyl sulfideC6H14S
  2100 Methyl phenyl sulfideC7H8S
  2101 ToluenethiolC7H8S
  2102 3(tert-Butyl)-1-propeneC7H14S
  2103 1-HeptanethiolC7H16S
  2104 Benzyl methyl sulfideC8H10S
  2105 Ethyl phenyl sulfideC8H10S
  2106 Di-tert-butyl sulfideC8H18S
  2107 Diisobutyl sulfideC8H18S
  2108 Diphenyl sulfideC12H10S


DHf: -30.3 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
Butyl ethyl sulfide
 H=-30.3 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.51852750  1    0.0000000  0    0.0000000  0     1     0     0
  S     1.84453760  1  108.8221223  1    0.0000000  0     2     1     0
  C     1.84009978  1  101.2462167  1 -179.8553117  1     3     2     1
  C     1.52621576  1  108.9319221  1 -179.9998086  1     4     3     2
  C     1.53797100  1  109.8969588  1  179.9023532  1     5     4     3
  C     1.52838736  1  110.6169951  1  179.9404050  1     6     5     4
  H     1.09901049  1  112.4567967  1   60.2417408  1     1     2     3
  H     1.09898520  1  112.4575344  1 -121.2522922  1     1     2     8
  H     1.09906223  1  110.7154581  1 -119.3568236  1     1     2     9
  H     1.10429228  1  110.9088713  1  120.4892603  1     2     1     3
  H     1.10423743  1  110.9212795  1  118.9985522  1     2     1    11
  H     1.10419959  1  109.6094317  1  121.2902649  1     4     3     5
  H     1.10397916  1  109.6513892  1  117.3714759  1     4     3    13
  H     1.10842339  1  111.1037051  1 -121.2835124  1     5     4     6
  H     1.10851712  1  111.0616598  1 -117.4751445  1     5     4    15
  H     1.10617227  1  110.1097962  1  121.7750794  1     6     5     7
  H     1.10627192  1  110.0851128  1  116.5057736  1     6     5    17
  H     1.09595244  1  111.4738349  1  -60.2110838  1     7     6     5
  H     1.09598429  1  111.4802057  1  120.1537559  1     7     6    19
  H     1.09569127  1  111.2543756  1  119.9219038  1     7     6    20