PM7 Accuracy

1-heptanethiol   2103 1-Heptanethiol

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    #  Species Formula
  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-propeneC7H14S
  2103 1-Heptanethiol C7H16S
  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
  2113 Methyl isothiocyanateC2H3NS


DHf: -35.7 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
1-Heptanethiol
 H=-35.73 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52872259  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53453050  1  110.9491098  1    0.0000000  0     2     1     0
  C     1.53399561  1  110.6737023  1  179.8910880  1     3     2     1
  C     1.53382227  1  110.6934800  1 -179.9832125  1     4     3     2
  C     1.53727100  1  110.4473886  1  179.9186395  1     5     4     3
  C     1.52566771  1  109.9227514  1 -179.9960973  1     6     5     4
  S     1.84291760  1  109.0562155  1  179.9944752  1     7     6     5
  H     1.09562847  1  111.4495115  1   60.1936493  1     1     2     3
  H     1.09564842  1  111.4584768  1 -120.1398643  1     1     2     9
  H     1.09556707  1  111.2267667  1 -119.9306485  1     1     2    10
  H     1.10637883  1  109.9387943  1 -121.9367679  1     2     1     3
  H     1.10647961  1  109.9306303  1 -116.1602023  1     2     1    12
  H     1.10566644  1  109.9779068  1  121.9081687  1     3     2     4
  H     1.10577989  1  109.9668010  1  116.2104331  1     3     2    14
  H     1.10618202  1  109.9925592  1 -121.8733473  1     4     3     5
  H     1.10626995  1  109.9826136  1 -116.2683638  1     4     3    16
  H     1.10580013  1  109.9826461  1  121.8014566  1     5     4     6
  H     1.10591271  1  109.9759268  1  116.4242114  1     5     4    18
  H     1.10889817  1  109.4634895  1 -122.2225114  1     6     5     7
  H     1.10897114  1  109.4607243  1 -115.5324457  1     6     5    20
  H     1.10455935  1  110.6844830  1  120.5472397  1     7     6     8
  H     1.10449991  1  110.7187801  1  118.8031888  1     7     6    22
  H     1.33824979  1   99.5433128  1 -179.9530900  1     8     7     6