PM7 Accuracy

beta-propiolactone   1069 beta-Propiolactone

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    #  Species Formula
  1059 Methyl formate (Geo)C2H4O2
  1060 Methyl formateC2H4O2
  1061 Dimethyl peroxideC2H6O2
  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-Propiolactone C3H4O2
  1070 1,3-DioxalaneC3H6O2
  1071 Ethyl formateC3H6O2
  1072 Methyl acetateC3H6O2
  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


DHf: -67.6 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
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
beta-Propiolactone
 H=-67.61 HR=NIST I=10.6 IR=LLNBS82
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  O     1.46961021  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.54914298  1   89.9005693  1    0.0000000  0     1     2     0
  C     1.39849182  1   92.0950271  1   -0.0346596  1     2     1     3
  O     1.18370003  1  126.8597139  1  179.9664316  1     4     2     1
  H     1.09248275  1  109.1088221  1 -118.5396214  1     1     2     4
  H     1.09251803  1  109.0938231  1  118.5763414  1     1     2     4
  H     1.09406699  1  116.4579932  1 -115.3248225  1     3     1     2
  H     1.09403529  1  116.4448100  1  115.2619269  1     3     1     2