PM7 Accuracy

2,6-dimethylnitrobenzene   1261 2,6-Dimethylnitrobenzene

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

   

    #  Species Formula
  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 PhenylnitromethaneC7H7NO2
  1259 Salicylaldoxime (Geo)C7H7NO2
  1260 Methyl N,N-,a,a-tetramethylglycinateC7H15NO2
  1261 2,6-Dimethylnitrobenzene C8H9NO2
  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
  1269 2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxyC9H16NO2
  1270 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinoneC9H17NO2
  1271 4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxyC9H18NO2


DHf: 2.1 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
2,6-Dimethylnitrobenzene
 H=2.1 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39025193  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39745071  1  120.7470238  1    0.0000000  0     2     1     0
  C     1.41108931  1  118.9967767  1   -0.0949840  1     3     2     1
  C     1.41110969  1  120.4044743  1    0.1600258  1     4     3     2
  C     1.39039006  1  120.1126915  1    0.0137430  1     1     2     3
  H     1.09115684  1  119.9629677  1 -179.9888292  1     1     2     6
  N     1.44965347  1  119.8125867  1  179.9958998  1     4     3     5
  O     1.22262591  1  119.2068934  1 -179.8025542  1     8     4     3
  O     1.22261152  1  119.2199569  1 -179.9717429  1     8     4     9
  H     1.08907324  1  119.5780317  1  179.9671915  1     2     1     3
  C     1.48590534  1  117.6873888  1 -179.9717350  1     3     2     4
  C     1.48579798  1  123.3376340  1  179.9025135  1     5     4     3
  H     1.08921612  1  119.5755185  1 -179.9440941  1     6     1     2
  H     1.10555892  1  111.7261646  1  120.6085449  1    12     3     2
  H     1.09804696  1  113.2579039  1 -120.9243641  1    12     3    15
  H     1.10544347  1  111.7877872  1 -120.9877961  1    12     3    16
  H     1.10582025  1  111.6812833  1   59.1165241  1    13     5     4
  H     1.10547008  1  111.7963830  1 -117.9877431  1    13     5    18
  H     1.09786972  1  113.3138334  1 -121.0774104  1    13     5    19