PM7 Accuracy

5-methyl-2,4-hexanedione   1136 5-Methyl-2,4-hexanedione

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    #  Species Formula
  1126 Phenyl formateC7H6O2
  1127 TropoloneC7H6O2
  1128 3-Methyl-1,2-benzenediolC7H8O2
  1129 4-Methyl 1,2-BenzenediolC7H8O2
  1130 Ethyl 2-methylene-3-butenoateC7H10O2
  1131 Ethyl 2-pentynoateC7H10O2
  1132 Ethyl 3-pentynoateC7H10O2
  1133 Ethyl 4-pentynoateC7H10O2
  1134 3,5-HeptanedioneC7H12O2
  1135 3-Ethyl-2,4-pentanedioneC7H12O2
  1136 5-Methyl-2,4-hexanedione C7H12O2
  1137 Butyl 2-propenoateC7H12O2
  1138 Ethyl (Z)-2-pentenoateC7H12O2
  1139 Ethyl (Z)-3-pentenoateC7H12O2
  1140 Ethyl 4-pentenoateC7H12O2
  1141 Ethyl trans-2-pentenoateC7H12O2
  1142 HeptanolactoneC7H12O2
  1143 Isopropyl 2-butenoateC7H12O2
  1144 Propyl (E)-2-butenoateC7H12O2
  1145 (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxaneC7H14O2
  1146 1,1-DimethoxycyclopentaneC7H14O2


DHf: -108.2 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
5-Methyl-2,4-hexanedione
 H=-108.2 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52757704  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.51651322  1  110.1184903  1    0.0000000  0     2     1     0
  C     1.51531047  1  117.0049321  1 -163.0419485  1     3     2     1
  C     1.51658346  1  108.9873303  1 -106.5994846  1     4     3     2
  C     1.49242432  1  116.8678941  1  -75.9127367  1     5     4     3
  O     1.20438072  1  120.1502309  1  179.8553437  1     5     4     6
  O     1.20356789  1  122.8300089  1 -179.1749736  1     3     2     4
  C     1.53080193  1  111.0753272  1  119.3181632  1     2     1     3
  H     1.09622820  1  111.5270351  1   64.0950738  1     1     2     3
  H     1.09925247  1  111.3299796  1 -119.1327327  1     1     2    10
  H     1.09511653  1  111.4678971  1 -120.2423621  1     1     2    11
  H     1.11773627  1  109.1196107  1  120.5677077  1     2     1     9
  H     1.10818886  1  111.8017135  1  121.8175590  1     4     3     5
  H     1.10914610  1  109.5243230  1  117.2001835  1     4     3    14
  H     1.09867708  1  111.5139660  1  -71.0125499  1     6     5     4
  H     1.10446606  1  111.4641113  1  119.2708382  1     6     5    16
  H     1.10027481  1  111.6811834  1  120.4958091  1     6     5    17
  H     1.09973194  1  112.0224468  1 -177.3992610  1     9     2     1
  H     1.09721944  1  111.6738480  1  120.5376708  1     9     2    19
  H     1.09623704  1  111.0540846  1  119.5667993  1     9     2    20