Accuracy

nitrobenzene   1241 Nitrobenzene

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    #  Species Formula
  1231 N-MethylmaleimideC5H5NO2
  1232 GlutarimideC5H7NO2
  1233 N-MethylsuccinimideC5H7NO2
  1234 ProlineC5H9NO2
  1235 5-Aminovaleric acidC5H11NO2
  1236 N,N-Dimethylglycine methyl esterC5H11NO2
  1237 tert-Pentyl nitriteC5H11NO2
  1238 ValineC5H11NO2
  1239 1,1-Dimethoxy-trimethylamineC5H13NO2
  1240 NiacinC6H5NO2
  1241 Nitrobenzene C6H5NO2
  1242 ortho Nitroso-phenolC6H5NO2
  1243 Ethyl 2-cyanopropionateC6H9NO2
  1244 Ethyl N,N-dimethylglycinateC6H13NO2
  1245 Hexanoic acid, 6-amino-C6H13NO2
  1246 IsoleucineC6H13NO2
  1247 LeucineC6H13NO2
  1248 Methyl N,N-dimethylalaninateC6H13NO2
  1249 N,N-Dimethylacetamide dimethyl acetalC6H15NO2
  1250 m-Aminobenzoic acidC7H7NO2
  1251 o-Aminobenzoic acidC7H7NO2


ΔHf: 15.4 kcal/mol,     REF: D. R. Stull, E. F. Westrum, Jr., G. C. Sinke, "The Chemical Thermodynamics of Organic Compounds," Wiley, New York, N.Y., 1969.
I.P.: 9.9 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
Nitrobenzene
 H=15.4 I=9.9 IR=LLNBS82 HR=SWS1969 S=83.36 CP=28.78
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.76901066 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39517078 +1   60.1872428 +1    0.0000000 +0     1     2     0
  C     1.39527889 +1  120.3792275 +1   -0.0124138 +1     1     3     2
  C     1.39746138 +1   60.7179702 +1    0.0042214 +1     2     1     3
  C     1.39765616 +1  121.4299087 +1   -0.0085223 +1     2     5     3
  N     1.45521059 +1  119.3208872 +1 -179.9924118 +1     2     5     3
  O     1.22068115 +1  118.2157911 +1    0.0356098 +1     7     2     5
  O     1.22068491 +1  118.1936763 +1 -179.9728965 +1     7     2     5
  H     1.09048000 +1  119.8370938 +1  179.9704426 +1     1     3     5
  H     1.08981062 +1  119.9879534 +1  179.9819141 +1     3     1     4
  H     1.08976620 +1  120.0036636 +1 -179.9940436 +1     4     1     3
  H     1.09477362 +1  120.2733820 +1  179.9924033 +1     5     2     6
  H     1.09476642 +1  120.2880269 +1  179.9861440 +1     6     2     5