PM7 Accuracy

thioformaldehyde   2063 Thioformaldehyde

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    #  Species Formula
  2053 Hydrogen sulfide (HS)HS
  2054 Hydrogen sulfide, anionHS
  2055 Hydrogen sulfide (Geo)H2S
  2056 Hydrogen sulfide (H2S)H2S
  2057 Beryllium sulfide (Geo)BeS
  2058 Boron sulfideBS
  2059 S=B-H (Geo)HBS
  2060 Carbon sulfideCS
  2061 Carbon sulfide (Geo)CS
  2062 Thioformaldehyde (Geo)CH2S
  2063 Thioformaldehyde CH2S
  2064 Methanethio radicalCH3S
  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


DHf: 24.3 kcal/mol,     REF: J. J. Grabowski, L. Zhang, J. Am. Chem. Soc., 111, 1193 (1989).
Dipole: 1.6 Debye,     REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
I.P.: 9.3 eV,     REF: B. Solouki, P. Rosmus, H. Bock, Chem. Phys. Lett., 98, 6054 (1976).
  
 PM7
Thioformaldehyde
 D=1.65 I=9.34 IR=SRB1976 DR=MCC1963 H=24.3 HR=GZ1989
  S     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.57334303  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.08744423  1  124.3190586  1    0.0000000  0     2     1     0
  H     1.08743821  1  124.3039203  1  179.9996866  1     2     1     3