PM7 Accuracy

p-nitrotoluene   1257 p-Nitrotoluene

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    #  Species Formula
  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
  1256 p-Aminobenzoic acidC7H7NO2
  1257 p-Nitrotoluene C7H7NO2
  1258 PhenylnitromethaneC7H7NO2
  1259 Salicylaldoxime (Geo)C7H7NO2
  1260 Methyl N,N-,a,a-tetramethylglycinateC7H15NO2
  1261 2,6-DimethylnitrobenzeneC8H9NO2
  1262 2-Amino-2-phenylacetic acidC8H9NO2
  1263 2-Nitro-m-xyleneC8H9NO2
  1264 N-PhenylglycineC8H9NO2
  1265 8-Aminocaprylic acidC8H17NO2
  1266 2-Methyl-1H-isoindole-1,3(2H)-dioneC9H7NO2
  1267 NitromesityleneC9H11NO2


DHf: 7.4 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
p-Nitrotoluene
 H=7.38 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39881891  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39026550  1  120.3104224  1    0.0000000  0     2     1     0
  C     1.39792934  1  119.1270251  1   -0.0107748  1     3     2     1
  C     1.39895489  1  121.2001783  1   -0.0173427  1     4     3     2
  C     1.38844513  1  119.1235423  1    0.0016341  1     5     4     3
  C     1.48802962  1  120.5261326  1  179.9782361  1     1     2     3
  N     1.45193663  1  119.4406768  1 -179.9983217  1     4     3     5
  O     1.22110029  1  118.2419558  1 -179.9880121  1     8     4     3
  O     1.22105353  1  118.2600491  1 -179.9960201  1     8     4     9
  H     1.09516384  1  120.6958391  1  179.9991413  1     3     2     4
  H     1.09525444  1  120.0798253  1 -179.9961543  1     5     4     6
  H     1.08909814  1  119.8525877  1 -179.9957390  1     6     5     4
  H     1.10157108  1  111.4432386  1  120.8038969  1     7     1     2
  H     1.10159500  1  111.4076871  1  119.2324973  1     7     1    14
  H     1.09884626  1  113.1744719  1  120.3770442  1     7     1    15
  H     1.08913779  1  119.9990719  1  179.9988635  1     2     1     3