PM7 Accuracy

thioethanol   2075 Thioethanol

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    #  Species Formula
  2065 Thiomethanol (Geo)CH4S
  2066 ThiomethanolCH4S
  2067 CH3-B=S (Geo)H3BCS
  2068 Thioketene, H2CCSC2H2S
  2069 C2H3SC2H3S
  2070 Thioacetaldehyde (Geo)C2H4S
  2071 ThiiraneC2H4S
  2072 Thioethanol (Geo)C2H6S
  2073 Dimethyl thioetherC2H6S
  2074 Dimethyl thioether (Geo)C2H6S
  2075 Thioethanol C2H6S
  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


DHf: -11.0 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.5 Debye,     REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
I.P.: 9.2 eV,     REF: I. Omura, K. Higasi, H. Baba, Bull. Chem. Soc. Japan, 29, 504 (1956).
  
 PM7
Thioethanol
 I=9.21 D=1.52 H=-11.0 HR=C&P1970 IR=OHB1956 DR=MCC1974 S=70.79 CP=17.71
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.51823322  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.09915756  1  112.5336091  1    0.0000000  0     2     1     0
  H     1.09923184  1  112.4296899  1  121.1825293  1     2     1     3
  H     1.09914723  1  110.7888308  1 -119.4287680  1     2     1     3
  H     1.10462137  1  110.8322165  1   61.1248829  1     1     2     3
  H     1.10462847  1  110.8301760  1 -179.9380175  1     1     2     3
  S     1.84591469  1  108.9632469  1  -59.4173897  1     1     2     3
  H     1.33766764  1   99.5727851  1  179.7645953  1     8     1     2