PM7 Accuracy

carbon dioxide   1049 Carbon dioxide

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

   

    #  Species Formula
  1039 Lithium hydroxide dimerH2Li2O2
  1040 Beryllium di-hydroxideH2BeO2
  1041 BO2.BO2
  1042 BO2. (Geo)BO2
  1043 Boron oxide hydroxideHBO2
  1044 HOBOHBO2
  1045 Dihydroxyborane(1)H3BO2
  1046 LiBO2LiBO2
  1047 O-B-B-OB2O2
  1048 O-B-B-O (Geo)B2O2
  1049 Carbon dioxide CO2
  1050 Carbon dioxide (Geo)CO2
  1051 Formate, anionHCO2
  1052 Formic acidCH2O2
  1053 Formic acid (Geo)CH2O2
  1054 trans Glyoxal (Geo)C2H2O2
  1055 trans GlyoxalC2H2O2
  1056 Acetate, anionC2H3O2
  1057 Acetic acidC2H4O2
  1058 Acetic acidC2H4O2
  1059 Methyl formate (Geo)C2H4O2


DHf: -94.1 kcal/mol,     REF: M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
I.P.: 13.8 eV,     REF: D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, "Molecular Photoelectron Spectroscopy," Wiley-Interscience, London, 1970.
  
 SYMMETRY PM7
Carbon dioxide
 HR=JANAF86 I=13.78 H=-94.05 IR=TBBB1970
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.16806500  1    0.0000000  0    0.0000000  0     1     0     0
  O     1.16806500  1  180.0000000  1    0.0000000  0     2     1     0
 
   2  1    3