Accuracy

2-nitro-m-xylene   1259 2-Nitro-m-xylene

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    #  Species Formula
  1249 N,N-Dimethylacetamide dimethyl acetalC6H15NO2
  1250 m-Aminobenzoic acidC7H7NO2
  1251 o-Aminobenzoic acidC7H7NO2
  1252 p-Aminobenzoic acidC7H7NO2
  1253 p-NitrotolueneC7H7NO2
  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-xylene C8H9NO2
  1260 N-PhenylglycineC8H9NO2
  1261 8-Aminocaprylic acidC8H17NO2
  1262 2-Methyl-1H-isoindole-1,3(2H)-dioneC9H7NO2
  1263 NitromesityleneC9H11NO2
  1264 PhenylalanineC9H11NO2
  1265 Phenylalanine Ca-Cb-Cc should be 113.6 (Geo)C9H11NO2
  1266 2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxyC9H16NO2
  1267 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinoneC9H17NO2
  1268 4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxyC9H18NO2
  1269 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinolC9H19NO2


ΔHf: 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-Nitro-m-xylene
 H=2.1 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.40544979 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39716371 +1  118.5202256 +1    0.0000000 +0     2     1     0
  C     1.39149907 +1  120.5382115 +1   -0.6759483 +1     3     2     1
  C     1.39178255 +1  120.4326047 +1    0.1893638 +1     4     3     2
  C     1.39673236 +1  120.5087354 +1    0.5446947 +1     5     4     3
  N     1.45291563 +1  119.2769306 +1 -179.5408051 +1     1     2     3
  O     1.22075233 +1  118.5191388 +1  140.4783100 +1     7     1     2
  O     1.22077980 +1  118.4900334 +1 -179.8742169 +1     7     1     8
  C     1.48634138 +1  122.1471485 +1  179.6900511 +1     2     1     3
  H     1.08879508 +1  119.6755237 +1 -179.6360246 +1     3     2     4
  H     1.08883909 +1  119.7812256 +1  179.5593216 +1     5     4     6
  C     1.48634080 +1  119.3488231 +1  179.2495583 +1     6     5     4
  H     1.09108359 +1  119.7735102 +1 -179.8902100 +1     4     3     5
  H     1.09839938 +1  112.9683371 +1 -169.2830715 +1    10     2     1
  H     1.10642211 +1  110.9381805 +1 -120.2601492 +1    10     2    15
  H     1.10209508 +1  112.6181343 +1 -118.4139249 +1    10     2    16
  H     1.10661703 +1  110.9453572 +1 -110.6962763 +1    13     6     5
  H     1.10238802 +1  112.3960594 +1 -118.2026996 +1    13     6    18
  H     1.09794832 +1  113.1832271 +1 -121.4189923 +1    13     6    19