PM7 Accuracy

ethyl butanoate   1110 Ethyl butanoate

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    #  Species Formula
  1100 1,3-CyclohexanedioneC6H8O2
  1101 1,4-CyclohexanedioneC6H8O2
  1102 2,4-HexanedioneC6H10O2
  1103 2-OxepanoneC6H10O2
  1104 3-Methyl-2,4-pentandioneC6H10O2
  1105 Ethyl-(E)-2-butenoateC6H10O2
  1106 1,1-Dimethoxy-2-buteneC6H12O2
  1107 4-Hydroxy-4-methylpentan-2-oneC6H12O2
  1108 5,5-Dimethyl-1,3-dioxaneC6H12O2
  1109 cis-2,4-Dimethyl-1,3-dioxaneC6H12O2
  1110 Ethyl butanoate C6H12O2
  1111 Hexanoic acidC6H12O2
  1112 Methyl 2-methylbutanoateC6H12O2
  1113 Methyl 2,2-dimethyl-propanoateC6H12O2
  1114 Methyl 3-methylbutanoateC6H12O2
  1115 Methyl pentanoateC6H12O2
  1116 t-Butyl acetateC6H12O2
  1117 trans 4,5-Dimethyl-1,3-dioxaneC6H12O2
  1118 1,1-Diethoxy ethaneC6H14O2
  1119 1,1-Dimethoxy-butaneC6H14O2
  1120 1,2-Diethoxy ethaneC6H14O2


DHf: -115.9 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 butanoate
 H=-115.9 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52008536  1    0.0000000  0    0.0000000  0     1     0     0
  O     1.43577341  1  104.1399159  1    0.0000000  0     2     1     0
  C     1.35633680  1  116.3225499  1  179.8692660  1     3     2     1
  C     1.49816897  1  109.4279574  1  179.9430942  1     4     3     2
  C     1.53178013  1  110.1793629  1  179.8430291  1     5     4     3
  C     1.52631886  1  110.7609473  1  179.9832574  1     6     5     4
  O     1.20389493  1  122.2025763  1   -0.0449135  1     4     3     2
  H     1.09561490  1  111.1452397  1 -179.9407173  1     1     2     3
  H     1.09791818  1  111.2761946  1   59.6075794  1     1     2     3
  H     1.09793857  1  111.2814739  1  -59.4643148  1     1     2     3
  H     1.10430355  1  113.0310478  1   62.5619832  1     2     1     9
  H     1.10434139  1  113.0360854  1  -62.3980847  1     2     1     9
  H     1.11092412  1  109.8704796  1   57.4230777  1     5     4     3
  H     1.11091979  1  109.8532641  1  -57.7516684  1     5     4     3
  H     1.10895538  1  109.9987361  1   57.6183572  1     6     5     4
  H     1.10894833  1  110.0064791  1  -57.6334260  1     6     5     4
  H     1.09673136  1  111.0208040  1  179.9165880  1     7     6     5
  H     1.09586160  1  111.6923475  1   60.2044204  1     7     6     5
  H     1.09584784  1  111.6825868  1  -60.3809089  1     7     6     5