PM7 Accuracy

phenylnitromethane   1258 Phenylnitromethane

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    #  Species Formula
  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-NitrotolueneC7H7NO2
  1258 Phenylnitromethane C7H7NO2
  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
  1268 PhenylalanineC9H11NO2


DHf: 7.3 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
Phenylnitromethane
 H=7.34 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39055402  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39731570  1  120.1037525  1    0.0000000  0     2     1     0
  C     1.39019364  1  120.5013490  1   -0.0067352  1     3     2     1
  C     1.39578689  1  119.6024721  1   -0.0035118  1     4     3     2
  C     1.38922080  1  120.0236624  1   -0.0034857  1     5     4     3
  C     1.50159126  1  125.8471097  1 -179.9912273  1     1     2     3
  O     2.29084480  1  148.1321248  1   -0.4733357  1     7     1     2
  O     2.14511776  1   64.1732937  1   -1.1338512  1     8     7     1
  H     1.08851368  1  119.9232459  1 -179.9959121  1     5     4     6
  H     1.08865200  1  119.2903988  1 -179.9937815  1     6     5     4
  H     1.12378105  1  109.1573269  1  122.0668709  1     7     1     8
  N     1.21277485  1   28.2875202  1    0.0859993  1     9     8     7
  H     1.08814516  1  120.3353163  1 -179.9993651  1     4     3     5
  H     1.08957344  1  119.4429965  1 -179.9950756  1     3     2     4
  H     1.09230158  1  121.7067232  1  179.9488762  1     2     1     3
  H     1.12399849  1  109.1235102  1  114.9109063  1     7     1    12