PM7 Accuracy

methyl acetate   1072 Methyl acetate

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    #  Species Formula
  1062 Ethylene glycolC2H6O2
  1063 H2O - CH3OCH3 (Geo)C2H8O2
  1064 DimethoxyboraneH7BC2O2
  1065 Carbon suboxide (Geo)C3O2
  1066 Carbon suboxideC3O2
  1067 2-Oxo-propanalC3H4O2
  1068 2-Propenoic acidC3H4O2
  1069 beta-PropiolactoneC3H4O2
  1070 1,3-DioxalaneC3H6O2
  1071 Ethyl formateC3H6O2
  1072 Methyl acetate C3H6O2
  1073 Propionic acidC3H6O2
  1074 1,3-PropanediolC3H8O2
  1075 2-MethoxyethanolC3H8O2
  1076 DimethoxymethaneC3H8O2
  1077 Propylene glycolC3H8O2
  1078 2-Butenoic acidC4H6O2
  1079 2-Methyl-2-propenic acidC4H6O2
  1080 DiacetylC4H6O2
  1081 gamma ButyrolactoneC4H6O2
  1082 Methyl 2-propenoateC4H6O2


DHf: -97.9 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: 1.7 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 10.6 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
Methyl acetate
 DR=NLM1967 D=1.72 H=-97.9 HR=SWS1969 I=10.6 IR=LLNBS82 S=77.53 CP=20.55
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.48997975  1    0.0000000  0    0.0000000  0     1     0     0
  O     1.35996123  1  109.5882521  1    0.0000000  0     2     1     0
  C     1.42404139  1  116.0620498  1 -179.9383133  1     3     2     1
  H     1.09604983  1  103.0151336  1  179.9720326  1     4     3     2
  H     1.09529707  1  110.1407697  1   60.9788205  1     4     3     2
  H     1.09531468  1  110.1445084  1  -61.0268274  1     4     3     2
 XX     1.00000000  0  124.7633560  0    0.0000000  0     3     2     1
 XX     1.12994200  0   50.2280330  0   90.1771400  0     3     8     2
 XX     1.12994200  0   50.2280330  0  -90.1771250  0     3     8     2
 XX     1.00000000  0  124.7633560  0    0.0000000  0     2     3     4
  O     1.20275630  1    2.3024633  1   -1.2038437  1     2    11     3
  H     1.10134190  1  111.4651653  1  -59.2096629  1     1     2     3
  H     1.10135491  1  111.4234804  1   60.0892770  1     1     2     3
  H     1.10147757  1  110.8602461  1 -179.5845580  1     1     2     3