Accuracy

1-heptanethiol   2100 1-Heptanethiol

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    #  Species Formula
  2090 ThiacyclohexaneC5H10S
  2091 ThiophenolC6H6S
  2092 CyclohexanethiolC6H12S
  2093 2,3-Dimethyl-2-butanethiolC6H14S
  2094 2-Methyl-2-pentanethiolC6H14S
  2095 Butyl ethyl sulfideC6H14S
  2096 Methyl pentyl sulfideC6H14S
  2097 Methyl phenyl sulfideC7H8S
  2098 ToluenethiolC7H8S
  2099 3(tert-Butyl)-1-propeneC7H14S
  2100 1-Heptanethiol C7H16S
  2101 Benzyl methyl sulfideC8H10S
  2102 Ethyl phenyl sulfideC8H10S
  2103 Di-tert-butyl sulfideC8H18S
  2104 Diisobutyl sulfideC8H18S
  2105 Diphenyl sulfideC12H10S
  2106 Sulfur nitride (Geo)NS
  2107 Sulfur nitrideNS
  2108 Hydrogen isothiocyanateHCNS
  2109 Methyl isothiocyanate (Geo)C2H3NS
  2110 Methyl isothiocyanateC2H3NS


ΔHf: -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