PM7 Accuracy

4-hydroxy-4-methylpentan-2-one   1107 4-Hydroxy-4-methylpentan-2-one

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    #  Species Formula
  1097 1,2-BenzenediolC6H6O2
  1098 HydroquinoneC6H6O2
  1099 ResorcinolC6H6O2
  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-one C6H12O2
  1108 5,5-Dimethyl-1,3-dioxaneC6H12O2
  1109 cis-2,4-Dimethyl-1,3-dioxaneC6H12O2
  1110 Ethyl butanoateC6H12O2
  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


DHf: -116.2 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
4-Hydroxy-4-methylpentan-2-one
 H=-116.2 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.49783305  1    0.0000000  0    0.0000000  0     1     0     0
  O     1.20989629  1  121.3835647  1    0.0000000  0     2     1     0
  C     1.50058180  1  117.4595261  1 -179.9888933  1     2     1     3
  C     1.55251966  1  110.1698509  1 -161.8014772  1     4     2     1
  O     1.40328565  1  108.2836519  1  -51.7413316  1     5     4     2
  C     1.53300402  1  111.0510866  1  121.1655740  1     5     4     6
  C     1.53177643  1  110.7246301  1  124.5906054  1     5     4     7
  H     1.09918022  1  110.9561553  1 -106.4479472  1     1     2     3
  H     1.09695191  1  112.2144080  1 -120.4187379  1     1     2     9
  H     1.10184125  1  111.3484218  1 -120.6175786  1     1     2    10
  H     1.10199527  1  112.2192610  1  123.8188745  1     4     2     5
  H     1.11109289  1  108.7312038  1  117.0651808  1     4     2    12
  H     0.98466370  1  112.7406270  1   67.6061254  1     6     5     4
  H     1.09614985  1  111.4942903  1  -57.5768843  1     7     5     4
  H     1.09222212  1  111.9819141  1  121.4951946  1     7     5    15
  H     1.09785693  1  110.2302756  1  120.1115631  1     7     5    16
  H     1.09157304  1  111.9144213  1  -60.6076692  1     8     5     4
  H     1.09711637  1  110.8795089  1  121.7885293  1     8     5    18
  H     1.09816100  1  110.3206808  1  117.4313806  1     8     5    19