Accuracy

p-nitrotoluene   1253 p-Nitrotoluene

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    #  Species Formula
  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
  1252 p-Aminobenzoic acidC7H7NO2
  1253 p-Nitrotoluene C7H7NO2
  1254 PhenylnitromethaneC7H7NO2
  1255 Salicylaldoxime (Geo)C7H7NO2
  1256 Methyl N,N-,a,a-tetramethylglycinateC7H15NO2
  1257 2,6-DimethylnitrobenzeneC8H9NO2
  1258 2-Amino-2-phenylacetic acidC8H9NO2
  1259 2-Nitro-m-xyleneC8H9NO2
  1260 N-PhenylglycineC8H9NO2
  1261 8-Aminocaprylic acidC8H17NO2
  1262 2-Methyl-1H-isoindole-1,3(2H)-dioneC9H7NO2
  1263 NitromesityleneC9H11NO2


ΔHf: 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