Accuracy

4-hydroxy-4-methylpentan-2-one   1103 4-Hydroxy-4-methylpentan-2-one

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    #  Species Formula
  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-butenoateC6H10O2
  1102 1,1-Dimethoxy-2-buteneC6H12O2
  1103 4-Hydroxy-4-methylpentan-2-one C6H12O2
  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
  1112 t-Butyl acetateC6H12O2
  1113 trans 4,5-Dimethyl-1,3-dioxaneC6H12O2


ΔHf: -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     1.49928646 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.20924237 +1  121.2444605 +1    0.0000000 +0     2     1     0
  C     1.50428247 +1  116.6793262 +1 -179.5250850 +1     2     1     3
  C     1.55076899 +1  112.6236224 +1 -150.2485673 +1     4     2     1
  O     1.40851781 +1  109.3173676 +1  -60.3932758 +1     5     4     2
  C     1.53256639 +1  111.1816049 +1  120.7845383 +1     5     4     6
  C     1.53143920 +1  110.5200346 +1  124.5742608 +1     5     4     7
  H     1.09926076 +1  110.8013028 +1 -106.6490149 +1     1     2     3
  H     1.09663840 +1  112.2506264 +1 -120.5316618 +1     1     2     9
  H     1.10180587 +1  111.2529473 +1 -120.6519952 +1     1     2    10
  H     1.10362401 +1  111.5841711 +1  124.0962959 +1     4     2     5
  H     1.11267500 +1  108.1502363 +1  116.0997046 +1     4     2    12
  H     0.98589190 +1  110.0842349 +1   52.7838403 +1     6     5     4
  H     1.09647092 +1  111.4626979 +1  -58.4435710 +1     7     5     4
  H     1.09188364 +1  112.0720154 +1  121.7312411 +1     7     5    15
  H     1.09824245 +1  110.1560741 +1  120.2607742 +1     7     5    16
  H     1.09165899 +1  112.0221942 +1  -61.7284456 +1     8     5     4
  H     1.09683332 +1  111.0394210 +1  121.8383519 +1     8     5    18
  H     1.09869590 +1  110.1920257 +1  117.4545864 +1     8     5    19