PM7 Accuracy

nitrobenzene   1245 Nitrobenzene

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
  1235 N-MethylmaleimideC5H5NO2
  1236 GlutarimideC5H7NO2
  1237 N-MethylsuccinimideC5H7NO2
  1238 ProlineC5H9NO2
  1239 5-Aminovaleric acidC5H11NO2
  1240 N,N-Dimethylglycine methyl esterC5H11NO2
  1241 tert-Pentyl nitriteC5H11NO2
  1242 ValineC5H11NO2
  1243 1,1-Dimethoxy-trimethylamineC5H13NO2
  1244 NiacinC6H5NO2
  1245 Nitrobenzene C6H5NO2
  1246 ortho Nitroso-phenolC6H5NO2
  1247 Ethyl 2-cyanopropionateC6H9NO2
  1248 Ethyl N,N-dimethylglycinateC6H13NO2
  1249 Hexanoic acid, 6-amino-C6H13NO2
  1250 IsoleucineC6H13NO2
  1251 LeucineC6H13NO2
  1252 Methyl N,N-dimethylalaninateC6H13NO2
  1253 N,N-Dimethylacetamide dimethyl acetalC6H15NO2
  1254 m-Aminobenzoic acidC7H7NO2
  1255 o-Aminobenzoic acidC7H7NO2


DHf: 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