PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

beta-propiolactone   1067 beta-Propiolactone

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  1057 Methyl formate (Geo)C2H4O2
  1058 Methyl formateC2H4O2
  1059 Dimethyl peroxideC2H6O2
  1060 Ethylene glycolC2H6O2
  1061 H2O - CH3OCH3 (Geo)C2H8O2
  1062 DimethoxyboraneH7BC2O2
  1063 Carbon suboxide (Geo)C3O2
  1064 Carbon suboxideC3O2
  1065 2-Oxo-propanalC3H4O2
  1066 2-Propenoic acidC3H4O2
  1067 beta-Propiolactone C3H4O2
  1068 1,3-DioxalaneC3H6O2
  1069 Ethyl formateC3H6O2
  1070 Methyl acetateC3H6O2
  1071 Propionic acidC3H6O2
  1072 1,3-PropanediolC3H8O2
  1073 2-MethoxyethanolC3H8O2
  1074 DimethoxymethaneC3H8O2
  1075 Propylene glycolC3H8O2
  1076 2-Butenoic acidC4H6O2
  1077 2-Methyl-2-propenic acidC4H6O2


ΔHf: -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