Accuracy

1-phenyl-1,3-butanedione   1170 1-Phenyl-1,3-butanedione

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    #  Species Formula
  1160 2-Ethylbenzoic acidC9H10O2
  1161 3,4-Dimethylbenzoic acidC9H10O2
  1162 3,5-Dimethylbenzoic acidC9H10O2
  1163 3-Ethylbenzoic acidC9H10O2
  1164 4-Ethylbenzoic acidC9H10O2
  1165 Methyl 4-methylbenzoateC9H10O2
  1166 1,2-NaphthalenediolC10H8O2
  1167 1,3-NaphthalenediolC10H8O2
  1168 1,4-NaphthalenediolC10H8O2
  1169 2,3-NaphthalenediolC10H8O2
  1170 1-Phenyl-1,3-butanedione C10H10O2
  1171 2,3,4-Trimethylbenzoic acidC10H12O2
  1172 2,3,5-Trimethylbenzoic acidC10H12O2
  1173 2,3,6-Trimethylbenzoic acidC10H12O2
  1174 2,4,5-Trimethylbenzoic acidC10H12O2
  1175 2,4,6-Trimethylbenzoic acidC10H12O2
  1176 2-Isopropyl benzoic acidC10H12O2
  1177 2-Methyl-2-phenyl-1,3-dioxolaneC10H12O2
  1178 3,4,5-Trimethylbenzoic acidC10H12O2
  1179 3-Isopropyl benzoic acidC10H12O2
  1180 4-Isopropyl benzoic acidC10H12O2


ΔHf: -58.3 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
1-Phenyl-1,3-butanedione
 H=-58.34 HR=NIST
  O     1.28692443 +1   1.02852499 +1   1.01254949 +1
  C     1.51822165 +1   0.36446008 +1   0.03515105 +1
  C     1.51287527 +1   0.93258874 +1  -1.34510870 +1
  C     1.87806287 +1  -1.10274963 +1   0.19174110 +1
  C     1.14008965 +1  -2.00856046 +1  -0.75422811 +1
  C     1.58014657 +1  -3.42579018 +1  -0.80842483 +1
  C     2.92744704 +1  -3.77504587 +1  -0.88993736 +1
  C     3.28935766 +1  -5.11951400 +1  -0.94348407 +1
  C     2.30678907 +1  -6.10871611 +1  -0.91296460 +1
  C     0.95943630 +1  -5.75715591 +1  -0.84460575 +1
  C     0.59401162 +1  -4.41384078 +1  -0.80088044 +1
  H     2.39273591 +1   0.63707883 +1  -1.92727091 +1
  H     0.62397679 +1   0.58108590 +1  -1.90292040 +1
  H     1.46197736 +1   2.03142935 +1  -1.33064859 +1
  H     2.97702064 +1  -1.21549816 +1   0.09395398 +1
  O     0.19964960 +1  -1.62736205 +1  -1.40624657 +1
  H     3.69987195 +1  -3.00847113 +1  -0.92322210 +1
  H     4.33979247 +1  -5.39814001 +1  -1.01002230 +1
  H     2.59359844 +1  -7.15888248 +1  -0.94589300 +1
  H     0.19345611 +1  -6.53096414 +1  -0.82961101 +1
  H    -0.45972903 +1  -4.12846911 +1  -0.76865771 +1
  H     1.65653292 +1  -1.42615591 +1   1.23833146 +1