Accuracy

ethyl-(e)-2-butenoate   1101 Ethyl-(E)-2-butenoate

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    #  Species Formula
  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
  1099 2-OxepanoneC6H10O2
  1100 3-Methyl-2,4-pentandioneC6H10O2
  1101 Ethyl-(E)-2-butenoate C6H10O2
  1102 1,1-Dimethoxy-2-buteneC6H12O2
  1103 4-Hydroxy-4-methylpentan-2-oneC6H12O2
  1104 5,5-Dimethyl-1,3-dioxaneC6H12O2
  1105 cis-2,4-Dimethyl-1,3-dioxaneC6H12O2
  1106 Ethyl butanoateC6H12O2
  1107 Hexanoic acidC6H12O2
  1108 Methyl 2-methylbutanoateC6H12O2
  1109 Methyl 2,2-dimethyl-propanoateC6H12O2
  1110 Methyl 3-methylbutanoateC6H12O2
  1111 Methyl pentanoateC6H12O2


ΔHf: -89.8 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-(E)-2-butenoate
 H=-89.8 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52055267 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.43602846 +1  104.0595010 +1    0.0000000 +0     2     1     0
  C     1.35678075 +1  115.9897090 +1 -179.7795969 +1     3     2     1
  O     1.20862586 +1  121.9076635 +1    0.0068890 +1     4     3     2
  C     1.46602804 +1  110.3325451 +1  179.9880349 +1     4     3     5
  C     1.33937790 +1  119.9230054 +1 -179.8356446 +1     6     4     3
  C     1.48394031 +1  123.1537802 +1  179.9886554 +1     7     6     4
  H     1.09793322 +1  111.2264878 +1   59.8840136 +1     1     2     3
  H     1.09801823 +1  111.2210160 +1 -119.0326702 +1     1     2     9
  H     1.09538989 +1  111.1425092 +1 -120.4648883 +1     1     2    10
  H     1.10415073 +1  112.9739873 +1 -117.5536094 +1     2     1     3
  H     1.10402410 +1  113.0535249 +1 -124.9173934 +1     2     1    12
  H     1.08821428 +1  116.2350000 +1  179.9956429 +1     6     4     7
  H     1.09704549 +1  121.2573498 +1 -179.9927689 +1     7     6     8
  H     1.10193729 +1  111.1271383 +1 -120.3809455 +1     8     7     6
  H     1.09934367 +1  113.3393213 +1  120.5908617 +1     8     7    16
  H     1.10192699 +1  111.1466592 +1  120.6091641 +1     8     7    17