PM7 Accuracy

gamma butyrolactone   1081 gamma Butyrolactone

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

   

    #  Species Formula
  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
  1080 DiacetylC4H6O2
  1081 gamma Butyrolactone C4H6O2
  1082 Methyl 2-propenoateC4H6O2
  1083 1,1 Dimethoxy etheneC4H8O2
  1084 1,3 DioxanC4H8O2
  1085 1,4-DioxaneC4H8O2
  1086 Ethyl acetateC4H8O2
  1087 1,2-DimethoxyethaneC4H10O2
  1088 1,4 ButandiolC4H10O2
  1089 Diethyl peroxideC4H10O2
  1090 Dimethyl acetalC4H10O2
  1091 AcetylacetoneC5H8O2


DHf: -87.0 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.
  
 PM7
gamma Butyrolactone
 H=-87 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.42953510  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53993778  1  108.1916469  1    0.0000000  0     2     1     0
  C     1.53124678  1  104.5891543  1    0.1450422  1     3     2     1
  C     1.37149237  1  111.1196973  1   -0.0934739  1     1     2     3
  O     1.19708136  1  119.5091102  1 -179.9651834  1     5     1     2
  H     1.10218675  1  105.3514224  1 -121.8415073  1     2     1     5
  H     1.10219134  1  105.3698681  1  121.6361197  1     2     1     5
  H     1.10318582  1  111.3953728  1 -120.8095042  1     3     2     1
  H     1.10315926  1  111.4127194  1  121.0990948  1     3     2     1
  H     1.10643369  1  112.6402929  1 -120.3577992  1     4     3     2
  H     1.10645429  1  112.6446429  1  120.1714437  1     4     3     2