Accuracy

tetrahydrothiophene   2083 Tetrahydrothiophene

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

    

    #  Species Formula
  2073 (CH3)2S-BH3H9BC2S
  2074 ThietaneC3H6S
  2075 1-PropanthiolC3H8S
  2076 IsopropanthiolC3H8S
  2077 MethylethylthioetherC3H8S
  2078 ThiopheneC4H4S
  2079 Thiophene (Geo)C4H4S
  2080 2,3-DihydrothiopheneC4H6S
  2081 2,5-DihydrothiopheneC4H6S
  2082 cis DimethylthiiraneC4H8S
  2083 Tetrahydrothiophene C4H8S
  2084 trans dimethylthiiraneC4H8S
  2085 ButanethiolC4H10S
  2086 Diethyl thioetherC4H10S
  2087 MethylpropylthioetherC4H10S
  2088 (CH3CH2)2S-BH3H13BC4S
  2089 CyclopentanthiolC5H10S
  2090 ThiacyclohexaneC5H10S
  2091 ThiophenolC6H6S
  2092 CyclohexanethiolC6H12S
  2093 2,3-Dimethyl-2-butanethiolC6H14S


ΔHf: -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