Accuracy

acetic acid   1054 Acetic acid

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

    

    #  Species Formula
  1044 O-B-B-OB2O2
  1045 O-B-B-O (Geo)B2O2
  1046 Carbon dioxideCO2
  1047 Carbon dioxide (Geo)CO2
  1048 Formate, anionHCO2
  1049 Formic acidCH2O2
  1050 Formic acid (Geo)CH2O2
  1051 trans Glyoxal (Geo)C2H2O2
  1052 trans GlyoxalC2H2O2
  1053 Acetate, anionC2H3O2
  1054 Acetic acid C2H4O2
  1055 Methyl formate (Geo)C2H4O2
  1056 Methyl formateC2H4O2
  1057 Dimethyl peroxideC2H6O2
  1058 Ethylene glycolC2H6O2
  1059 H2O - CH3OCH3 (Geo)C2H8O2
  1060 DimethoxyboraneH7BC2O2
  1061 Carbon suboxide (Geo)C3O2
  1062 Carbon suboxideC3O2
  1063 2-Oxo-propanalC3H4O2
  1064 2-Propenoic acidC3H4O2


ΔHf: -103.3 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.7 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 10.8 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
Acetic acid
 DR=NLM1967 D=1.74 H=-103.3 HR=C&P1970 I=10.8 IR=LLNBS82 S=67.76 CP=15.15
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.48610577 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     1.10244777 +1  111.3875212 +1    0.0000000 +0     2     1     0
  H     1.10246738 +1  111.3494523 +1  118.8298816 +1     2     1     3
  H     1.10145139 +1  111.1626344 +1 -120.6151957 +1     2     1     3
  O     1.20189544 +1  129.1225908 +1  121.2514973 +1     1     2     3
  O     1.36136551 +1  110.2752374 +1  -58.7457015 +1     1     2     3
  H     0.98853685 +1  113.5815882 +1 -179.9836397 +1     7     1     2