Accuracy

ethyl propionate   1088 Ethyl propionate

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

    

    #  Species Formula
  1078 Methyl 2-propenoateC4H6O2
  1079 1,1 Dimethoxy etheneC4H8O2
  1080 1,3 DioxanC4H8O2
  1081 1,4-DioxaneC4H8O2
  1082 Ethyl acetateC4H8O2
  1083 1,2-DimethoxyethaneC4H10O2
  1084 1,4 ButandiolC4H10O2
  1085 Diethyl peroxideC4H10O2
  1086 Dimethyl acetalC4H10O2
  1087 AcetylacetoneC5H8O2
  1088 Ethyl propionate C5H10O2
  1089 Isopropyl acetateC5H10O2
  1090 1,5 PentandiolC5H12O2
  1091 p-BenzoquinoneC6H4O2
  1092 p-Benzoquinone (Geo)C6H4O2
  1093 1,2-BenzenediolC6H6O2
  1094 HydroquinoneC6H6O2
  1095 ResorcinolC6H6O2
  1096 1,3-CyclohexanedioneC6H8O2
  1097 1,4-CyclohexanedioneC6H8O2
  1098 2,4-HexanedioneC6H10O2


ΔHf: -111.5 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
Ethyl propionate
 H=-111.5 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52328453 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.50018527 +1  110.1780293 +1    0.0000000 +0     2     1     0
  C     2.37387849 +1  141.8846696 +1 -179.9870227 +1     3     2     1
  C     1.52063885 +1  135.0039908 +1    0.0932286 +1     4     3     2
  O     1.35762525 +1  109.1075644 +1    0.0044581 +1     3     2     4
  O     1.20322875 +1  128.7617231 +1  179.9883282 +1     3     2     6
  H     1.09894180 +1  111.4716117 +1  -59.4130816 +1     1     2     3
  H     1.09895458 +1  111.4573630 +1  118.7873384 +1     1     2     8
  H     1.09556561 +1  111.4962974 +1  120.5988616 +1     1     2     9
  H     1.11111723 +1  111.0656242 +1  121.6547203 +1     2     1     3
  H     1.11136125 +1  111.0143902 +1  116.7025477 +1     2     1    11
  H     1.10423893 +1   91.5191042 +1 -125.3355799 +1     4     3     5
  H     1.10424786 +1   91.4867870 +1 -109.4478395 +1     4     3    13
  H     1.09793135 +1  111.2508345 +1  -59.6320559 +1     5     4     3
  H     1.09792674 +1  111.2425548 +1  119.0602202 +1     5     4    15
  H     1.09561587 +1  111.1251255 +1  120.4604350 +1     5     4    16