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benzoic acid   1121 Benzoic acid

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    #  Species Formula
  1111 Methyl pentanoateC6H12O2
  1112 t-Butyl acetateC6H12O2
  1113 trans 4,5-Dimethyl-1,3-dioxaneC6H12O2
  1114 1,1-Diethoxy ethaneC6H14O2
  1115 1,1-Dimethoxy-butaneC6H14O2
  1116 1,2-Diethoxy ethaneC6H14O2
  1117 1,6-HexanediolC6H14O2
  1118 2,3-Dimethyl-2,3-butanediolC6H14O2
  1119 DihydoxyphenylboraneH7BC6O2
  1120 3-(2-Furanyl)-2-propenalC7H6O2
  1121 Benzoic acid C7H6O2
  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


ΔHf: -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