PM7 Accuracy

3(tert-butyl)-1-propene   2102 3(tert-Butyl)-1-propene

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    #  Species Formula
  2092 CyclopentanthiolC5H10S
  2093 ThiacyclohexaneC5H10S
  2094 ThiophenolC6H6S
  2095 CyclohexanethiolC6H12S
  2096 2,3-Dimethyl-2-butanethiolC6H14S
  2097 2-Methyl-2-pentanethiolC6H14S
  2098 Butyl ethyl sulfideC6H14S
  2099 Methyl pentyl sulfideC6H14S
  2100 Methyl phenyl sulfideC7H8S
  2101 ToluenethiolC7H8S
  2102 3(tert-Butyl)-1-propene C7H14S
  2103 1-HeptanethiolC7H16S
  2104 Benzyl methyl sulfideC8H10S
  2105 Ethyl phenyl sulfideC8H10S
  2106 Di-tert-butyl sulfideC8H18S
  2107 Diisobutyl sulfideC8H18S
  2108 Diphenyl sulfideC12H10S
  2109 Sulfur nitride (Geo)NS
  2110 Sulfur nitrideNS
  2111 Hydrogen isothiocyanateHCNS
  2112 Methyl isothiocyanate (Geo)C2H3NS


DHf: -11.1 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(tert-Butyl)-1-propene
 H=-11.1 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.33364616  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.48664356  1  122.8702779  1    0.0000000  0     2     1     0
  S     1.84260039  1  106.0730971  1  104.4913336  1     3     2     1
  C     1.87171274  1  104.0592132  1  156.5274493  1     4     3     2
  C     1.52608204  1  110.0763761  1   58.1289436  1     5     4     3
  C     1.52576171  1  110.3561794  1 -122.3493597  1     5     4     6
  C     1.52827140  1  104.7729470  1 -118.8336024  1     5     4     7
  H     1.07887509  1  124.0095057  1   -0.4985083  1     1     2     3
  H     1.07898920  1  123.3127079  1 -179.5402470  1     1     2     9
  H     1.09220075  1  121.7188023  1 -179.7319186  1     2     1     3
  H     1.10567430  1  111.4511660  1  120.4282393  1     3     2     4
  H     1.10604003  1  112.7602239  1  119.9960667  1     3     2    12
  H     1.09584140  1  112.5965811  1  -66.0358177  1     6     5     4
  H     1.09809015  1  112.2936071  1  121.5455008  1     6     5    14
  H     1.09856258  1  110.7584887  1  119.1350244  1     6     5    15
  H     1.09585359  1  112.7554142  1   66.7168606  1     7     5     4
  H     1.09824803  1  112.2503116  1 -121.4885531  1     7     5    17
  H     1.09854064  1  110.7318177  1 -119.1677678  1     7     5    18
  H     1.09837997  1  112.5173603  1  -60.1177833  1     8     5     4
  H     1.09835537  1  112.4816149  1  121.5030529  1     8     5    20
  H     1.09813858  1  110.6518437  1  119.2427870  1     8     5    21