Accuracy

nitromesitylene   1263 Nitromesitylene

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    #  Species Formula
  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-xyleneC8H9NO2
  1260 N-PhenylglycineC8H9NO2
  1261 8-Aminocaprylic acidC8H17NO2
  1262 2-Methyl-1H-isoindole-1,3(2H)-dioneC9H7NO2
  1263 Nitromesitylene C9H11NO2
  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
  1270 1-Nitroso-2-naphthalenolC10H7NO2
  1271 1-Nitroso-4-naphthalenolC10H7NO2
  1272 2-Nitroso-1-naphthalenolC10H7NO2
  1273 N,N-Dimethyl 4-methoxybenzamideC10H13NO2


ΔHf: -6.4 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
Nitromesitylene
 H=-6.41 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39493696 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39697508 +1  119.8811092 +1    0.0000000 +0     2     1     0
  C     1.39365388 +1  120.7493779 +1   -0.1449805 +1     3     2     1
  C     1.40751666 +1  118.7879628 +1    0.4488636 +1     4     3     2
  C     1.39515213 +1  120.7247541 +1   -0.3002276 +1     1     2     3
  C     1.48908020 +1  120.5446880 +1 -179.8753185 +1     2     1     3
  C     1.48666400 +1  119.1275134 +1 -179.7749737 +1     6     1     2
  C     1.48676074 +1  119.1925380 +1  179.7246184 +1     4     3     5
  N     1.44968263 +1  119.4576281 +1  179.7749493 +1     5     4     3
  O     1.22129271 +1  118.6675099 +1   36.7446453 +1    10     5     4
  O     1.22139212 +1  118.5962909 +1  179.9834872 +1    10     5    11
  H     1.08827785 +1  119.7227915 +1 -179.8524220 +1     1     2     6
  H     1.08823555 +1  119.5236520 +1 -179.8643398 +1     3     2     4
  H     1.10137427 +1  111.2667693 +1  119.3893827 +1     7     2     1
  H     1.10124968 +1  111.3517997 +1  119.2063231 +1     7     2    15
  H     1.09854822 +1  113.0841399 +1  120.4247880 +1     7     2    16
  H     1.09803643 +1  113.0611731 +1   -9.1696600 +1     8     6     1
  H     1.10660701 +1  110.8893924 +1  120.2522184 +1     8     6    18
  H     1.10223767 +1  112.4646035 +1  118.3272348 +1     8     6    19
  H     1.10640947 +1  110.9300737 +1  111.3540896 +1     9     4     3
  H     1.10257237 +1  112.3514273 +1  118.2406650 +1     9     4    21
  H     1.09788973 +1  113.1046085 +1  121.2968178 +1     9     4    22