PM7 Accuracy

tetrahydrothiophene   2086 Tetrahydrothiophene

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    #  Species Formula
  2076 (CH3)2S-BH3H9BC2S
  2077 ThietaneC3H6S
  2078 1-PropanthiolC3H8S
  2079 IsopropanthiolC3H8S
  2080 MethylethylthioetherC3H8S
  2081 ThiopheneC4H4S
  2082 Thiophene (Geo)C4H4S
  2083 2,3-DihydrothiopheneC4H6S
  2084 2,5-DihydrothiopheneC4H6S
  2085 cis DimethylthiiraneC4H8S
  2086 Tetrahydrothiophene C4H8S
  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


DHf: -8.1 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 8.6 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 PM7
Tetrahydrothiophene
 H=-8.1 HR=C&P1970 I=8.6 IR=LLNBS82
  C    -0.02733832  1  -0.02326122  1  -0.03829847  1
  C     1.49857269  1  -0.00795275  1  -0.04504439  1
  C     1.98583923  1   1.45228736  1  -0.02095342  1
  C     1.09494138  1   2.28926528  1  -0.93429635  1
  S    -0.57138683  1   1.50515018  1  -0.90924237  1
  H     1.01438760  1   3.33458658  1  -0.59574381  1
  H     1.47129839  1   2.31018629  1  -1.97056821  1
  H     1.96062282  1   1.84377175  1   1.01491997  1
  H     3.04401802  1   1.51234656  1  -0.33610318  1
  H     1.88997377  1  -0.52360410  1  -0.94400875  1
  H     1.90451744  1  -0.56536079  1   0.81911051  1
  H    -0.43808276  1  -0.90683607  1  -0.55288929  1
  H    -0.43571154  1  -0.02264892  1   0.98622229  1