PM7 Accuracy

thiophene   2081 Thiophene

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    #  Species Formula
  2071 ThiiraneC2H4S
  2072 Thioethanol (Geo)C2H6S
  2073 Dimethyl thioetherC2H6S
  2074 Dimethyl thioether (Geo)C2H6S
  2075 ThioethanolC2H6S
  2076 (CH3)2S-BH3H9BC2S
  2077 ThietaneC3H6S
  2078 1-PropanthiolC3H8S
  2079 IsopropanthiolC3H8S
  2080 MethylethylthioetherC3H8S
  2081 Thiophene C4H4S
  2082 Thiophene (Geo)C4H4S
  2083 2,3-DihydrothiopheneC4H6S
  2084 2,5-DihydrothiopheneC4H6S
  2085 cis DimethylthiiraneC4H8S
  2086 TetrahydrothiopheneC4H8S
  2087 trans dimethylthiiraneC4H8S
  2088 ButanethiolC4H10S
  2089 Diethyl thioetherC4H10S
  2090 MethylpropylthioetherC4H10S
  2091 (CH3CH2)2S-BH3H13BC4S


DHf: 27.6 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 0.5 Debye,     REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
I.P.: 8.9 eV,     REF: H. M. Rosenstock, K. Draxl, B. W. Steiner, J. T. Herron, "Energetics of Gaseous Ions," J. Phys. Ref. Data, 6 Suppl. 1 (1977).
  
 PM7
Thiophene
 I=8.95 D=0.53 H=27.6 HR=C&P1970 IR=RDSH1977 DR=MCC1974
  S     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.73876681  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.73893611  1   92.5426117  1    0.0000000  0     1     2     0
  C     1.36330811  1  110.5137042  1    0.0000000  0     2     1     3
  C     1.36359076  1  110.5302219  1    0.0000000  0     3     1     2
  H     1.07401793  1  121.9401547  1  180.0000000  0     2     1     3
  H     1.07401875  1  121.9484020  1  180.0000000  0     3     1     2
  H     1.07930515  1  121.6372910  1  180.0000000  0     4     5     1
  H     1.07934993  1  121.6263142  1  180.0000000  0     5     4     1