Accuracy

cyclohexanethiol   2092 Cyclohexanethiol

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  2082 cis DimethylthiiraneC4H8S
  2083 TetrahydrothiopheneC4H8S
  2084 trans dimethylthiiraneC4H8S
  2085 ButanethiolC4H10S
  2086 Diethyl thioetherC4H10S
  2087 MethylpropylthioetherC4H10S
  2088 (CH3CH2)2S-BH3H13BC4S
  2089 CyclopentanthiolC5H10S
  2090 ThiacyclohexaneC5H10S
  2091 ThiophenolC6H6S
  2092 Cyclohexanethiol C6H12S
  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-HeptanethiolC7H16S
  2101 Benzyl methyl sulfideC8H10S
  2102 Ethyl phenyl sulfideC8H10S


ΔHf: -23.0 kcal/mol,     REF: J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
  
 PM7
Cyclohexanethiol
 HR=CATCH H=-22.96
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53059924 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53730331 +1  109.7618561 +1    0.0000000 +0     2     1     0
  C     1.53384677 +1  110.6945396 +1   57.0375853 +1     3     2     1
  C     1.53365187 +1  110.6065063 +1  -56.8515423 +1     4     3     2
  C     1.52975259 +1  110.9197062 +1  -58.5735858 +1     1     2     3
  S     1.84958946 +1  111.1541255 +1  177.1399831 +1     1     2     3
  H     1.11737119 +1  109.4600287 +1   62.5523121 +1     1     2     3
  H     1.10754348 +1  110.8759310 +1 -179.8004058 +1     2     1     6
  H     1.10658285 +1  111.1661024 +1   62.4658000 +1     2     1     6
  H     1.10564130 +1  109.8351716 +1  178.8192243 +1     3     2     1
  H     1.10590031 +1  110.0690644 +1  -64.8876135 +1     3     2     1
  H     1.10561804 +1  110.0617574 +1 -178.7598407 +1     4     3     2
  H     1.10610863 +1  109.9744892 +1   64.8493789 +1     4     3     2
  H     1.10511807 +1  110.2739553 +1  179.1865500 +1     5     4     3
  H     1.10616492 +1  110.0091004 +1  -64.2609014 +1     5     4     3
  H     1.10743431 +1  111.0904185 +1 -179.6529738 +1     6     1     2
  H     1.10667844 +1  111.1297963 +1  -61.8021816 +1     6     1     2
  H     1.33780226 +1  100.4146452 +1   62.5777892 +1     7     1     2