PM7 Accuracy

benzoic acid   1125 Benzoic acid

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    #  Species Formula
  1115 Methyl pentanoateC6H12O2
  1116 t-Butyl acetateC6H12O2
  1117 trans 4,5-Dimethyl-1,3-dioxaneC6H12O2
  1118 1,1-Diethoxy ethaneC6H14O2
  1119 1,1-Dimethoxy-butaneC6H14O2
  1120 1,2-Diethoxy ethaneC6H14O2
  1121 1,6-HexanediolC6H14O2
  1122 2,3-Dimethyl-2,3-butanediolC6H14O2
  1123 DihydoxyphenylboraneH7BC6O2
  1124 3-(2-Furanyl)-2-propenalC7H6O2
  1125 Benzoic acid C7H6O2
  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


DHf: -70.1 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 9.8 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 PM7
Benzoic acid
 H=-70.1 HR=C&P1970 I=9.8 IR=LLNBS82
  C    -0.00179830  1   0.00101221  1  -0.00016777  1
  C     2.77661958  1   0.00588220  1   0.03047639  1
  C     0.69012522  1   1.21039653  1   0.05588716  1
  C     0.69401801  1  -1.20738969  1  -0.04070698  1
  C     2.08300728  1   1.21659950  1   0.07145130  1
  C     2.08590728  1  -1.20820285  1  -0.02559645  1
  C     4.24510552  1  -0.03603323  1   0.04499912  1
  O     4.96179447  1  -1.00417191  1   0.00764602  1
  O     4.78687437  1   1.21132978  1   0.10918450  1
  H    -1.09119767  1  -0.00042895  1  -0.01211584  1
  H     0.14336045  1   2.15095440  1   0.08745854  1
  H     0.14949136  1  -2.14902644  1  -0.08436341  1
  H     2.62960906  1   2.16195741  1   0.11540382  1
  H     2.64116465  1  -2.14977735  1  -0.05721299  1
  H     5.77643778  1   1.20417666  1   0.12014114  1