Accuracy

methyl formate    897 Methyl formate

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

    

    #  Species Formula
   887 Carbon dioxideCO2
   888 Carbon dioxide (Geo)CO2
   889 Formate, anionHCO2
   890 Formic acidCH2O2
   891 Formic acid (Geo)CH2O2
   892 trans Glyoxal (Geo)C2H2O2
   893 trans GlyoxalC2H2O2
   894 Acetate, anionC2H3O2
   895 Acetic acidC2H4O2
   896 Methyl formate (Geo)C2H4O2
   897 Methyl formate C2H4O2
   898 Dimethyl peroxideC2H6O2
   899 Ethylene glycolC2H6O2
   900 Carbon suboxide (Geo)C3O2
   901 Carbon suboxideC3O2
   902 2-Oxo-propanalC3H4O2
   903 2-Propenoic acidC3H4O2
   904 beta-PropiolactoneC3H4O2
   905 Ethyl formateC3H6O2
   906 Methyl acetateC3H6O2
   907 1,3-DioxalaneC3H6O2


ΔHf: -83.6 kcal/mol,     REF: D. R. Stull, E. F. Westrum, Jr., G. C. Sinke, "The Chemical Thermodynamics of Organic Compounds," Wiley, New York, N.Y., 1969.
Dipole: 1.8 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 11.0 eV,     REF: D. A. Sweigart, D. W. Turner, J. Am. Chem. Soc., 94, 5592 (1972).
  
 SYMMETRY
Methyl formate
 DR=NLM1967 I=11.02 IR=ST1972 D=1.77 H=-83.6000 HR=SWS1969
 
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.20124667 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.35167167 +1  123.2046337 +1    0.0000000 +0     2     1     0
  C     1.42282127 +1  116.9104847 +1    0.0000000 +0     3     2     1
  H     1.08929783 +1  128.9276146 +1  180.0000000 +0     2     1     3
  H     1.09679863 +1  103.2144782 +1  180.0000000 +0     4     3     2
 XX     1.00000000 +0  128.7891454 +1    0.0000000 +0     4     3     2
  H     1.09513482 +1   55.1798541 +1   88.7928844 +1     4     7     3
  H     1.09513482 +0   55.1798541 +0  -88.7928844 +0     4     7     3
 
   8  1    9
   8  2    9
   8 14    9