Accuracy

niacin   1240 Niacin

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    #  Species Formula
  1230 DiethanolamineC4H11NO2
  1231 N-MethylmaleimideC5H5NO2
  1232 GlutarimideC5H7NO2
  1233 N-MethylsuccinimideC5H7NO2
  1234 ProlineC5H9NO2
  1235 5-Aminovaleric acidC5H11NO2
  1236 N,N-Dimethylglycine methyl esterC5H11NO2
  1237 tert-Pentyl nitriteC5H11NO2
  1238 ValineC5H11NO2
  1239 1,1-Dimethoxy-trimethylamineC5H13NO2
  1240 Niacin C6H5NO2
  1241 NitrobenzeneC6H5NO2
  1242 ortho Nitroso-phenolC6H5NO2
  1243 Ethyl 2-cyanopropionateC6H9NO2
  1244 Ethyl N,N-dimethylglycinateC6H13NO2
  1245 Hexanoic acid, 6-amino-C6H13NO2
  1246 IsoleucineC6H13NO2
  1247 LeucineC6H13NO2
  1248 Methyl N,N-dimethylalaninateC6H13NO2
  1249 N,N-Dimethylacetamide dimethyl acetalC6H15NO2
  1250 m-Aminobenzoic acidC7H7NO2


ΔHf: -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