PM7 Accuracy

niacin   1244 Niacin

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    #  Species Formula
  1234 DiethanolamineC4H11NO2
  1235 N-MethylmaleimideC5H5NO2
  1236 GlutarimideC5H7NO2
  1237 N-MethylsuccinimideC5H7NO2
  1238 ProlineC5H9NO2
  1239 5-Aminovaleric acidC5H11NO2
  1240 N,N-Dimethylglycine methyl esterC5H11NO2
  1241 tert-Pentyl nitriteC5H11NO2
  1242 ValineC5H11NO2
  1243 1,1-Dimethoxy-trimethylamineC5H13NO2
  1244 Niacin C6H5NO2
  1245 NitrobenzeneC6H5NO2
  1246 ortho Nitroso-phenolC6H5NO2
  1247 Ethyl 2-cyanopropionateC6H9NO2
  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


DHf: -52.9 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
Niacin
 H=-52.94 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.40518734  1    0.0000000  0    0.0000000  0     1     0     0
  N     1.34427245  1  121.9071059  1    0.0000000  0     2     1     0
  C     1.34741467  1  118.7965686  1   -0.0073101  1     3     2     1
  C     1.39842518  1  119.1187890  1    0.0141563  1     1     2     3
  C     1.40211866  1  122.7755504  1    0.0004972  1     4     3     2
  C     1.46455982  1  121.9195401  1  179.9994375  1     1     2     3
  O     1.20437724  1  127.9513291  1 -179.7502608  1     7     1     2
  O     1.36018704  1  111.4263290  1    0.2508491  1     7     1     2
  H     1.10094610  1  121.8485156  1 -179.9881218  1     2     1     5
  H     1.09781130  1  115.4961449  1 -179.9968457  1     4     3     2
  H     1.09495884  1  120.0369735  1  179.9870169  1     5     1     2
  H     1.08661362  1  120.5070406  1 -179.9939133  1     6     4     3
  H     0.99104648  1  113.1134611  1 -179.9946253  1     9     7     1