PM7 Accuracy

2-methyl-2-pentanethiol   2097 2-Methyl-2-pentanethiol

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    #  Species Formula
  2087 trans dimethylthiiraneC4H8S
  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-pentanethiol C6H14S
  2098 Butyl ethyl sulfideC6H14S
  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


DHf: -35.4 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
2-Methyl-2-pentanethiol
 H=-35.37 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52473714  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53542937  1  111.8844558  1    0.0000000  0     2     1     0
  C     1.53782002  1  113.0486851  1   63.5889187  1     3     2     1
  C     1.52920721  1  110.2938894  1 -177.6712916  1     4     3     2
  C     1.52451940  1  110.5842643  1  125.5898703  1     2     1     3
  S     1.88062576  1  108.7701216  1  119.2448275  1     2     1     6
  H     1.09845156  1  112.2535817  1   55.1818664  1     1     2     3
  H     1.09881859  1  110.9564408  1 -119.2777667  1     1     2     8
  H     1.09614088  1  112.7591047  1 -119.2828607  1     1     2     9
  H     1.11012458  1  110.4559654  1  121.7168835  1     3     2     4
  H     1.10999370  1  110.2765756  1  116.4703251  1     3     2    11
  H     1.10580086  1  110.3252107  1 -121.5247225  1     4     3     5
  H     1.10593345  1  110.3654746  1 -117.0113223  1     4     3    13
  H     1.09596757  1  111.4888754  1  -59.4892509  1     5     4     3
  H     1.09599275  1  111.4742369  1  120.1313951  1     5     4    15
  H     1.09568274  1  111.1973155  1  119.9090174  1     5     4    16
  H     1.09863585  1  112.2533154  1  178.6561023  1     6     2     1
  H     1.09880651  1  110.9771008  1  119.3738074  1     6     2    18
  H     1.09638220  1  112.7471386  1  119.1997467  1     6     2    19
  H     1.33782328  1   99.6536136  1  -61.7693181  1     7     2     1