Accuracy

5-methyl-2,4-hexanedione   1132 5-Methyl-2,4-hexanedione

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    #  Species Formula
  1122 Phenyl formateC7H6O2
  1123 TropoloneC7H6O2
  1124 3-Methyl-1,2-benzenediolC7H8O2
  1125 4-Methyl 1,2-BenzenediolC7H8O2
  1126 Ethyl 2-methylene-3-butenoateC7H10O2
  1127 Ethyl 2-pentynoateC7H10O2
  1128 Ethyl 3-pentynoateC7H10O2
  1129 Ethyl 4-pentynoateC7H10O2
  1130 3,5-HeptanedioneC7H12O2
  1131 3-Ethyl-2,4-pentanedioneC7H12O2
  1132 5-Methyl-2,4-hexanedione C7H12O2
  1133 Butyl 2-propenoateC7H12O2
  1134 Ethyl (Z)-2-pentenoateC7H12O2
  1135 Ethyl (Z)-3-pentenoateC7H12O2
  1136 Ethyl 4-pentenoateC7H12O2
  1137 Ethyl trans-2-pentenoateC7H12O2
  1138 HeptanolactoneC7H12O2
  1139 Isopropyl 2-butenoateC7H12O2
  1140 Propyl (E)-2-butenoateC7H12O2
  1141 (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxaneC7H14O2
  1142 1,1-DimethoxycyclopentaneC7H14O2


ΔHf: -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