PM7 Accuracy

beta-alanine   1220 beta-Alanine

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    #  Species Formula
  1210 Nitrous acid (trans) (Geo)HNO2
  1211 Nitrous acid, cisHNO2
  1212 Nitrous acid, transHNO2
  1213 Methyl nitriteCH3NO2
  1214 NitromethaneCH3NO2
  1215 Ethyl nitriteC2H5NO2
  1216 GlycineC2H5NO2
  1217 Methyl carbamateC2H5NO2
  1218 NitroethaneC2H5NO2
  1219 AlanineC3H7NO2
  1220 beta-Alanine C3H7NO2
  1221 IsopropylnitriteC3H7NO2
  1222 N-MethylglycineC3H7NO2
  1223 Propyl nitriteC3H7NO2
  1224 UrethaneC3H7NO2
  1225 Methyl cyanoacetateC4H5NO2
  1226 SuccinimideC4H5NO2
  1227 2-NitrobutaneC4H9NO2
  1228 2-NitroisobutaneC4H9NO2
  1229 4-Aminobutanoic acidC4H9NO2
  1230 Isobutyl nitriteC4H9NO2


DHf: -101.0 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
beta-Alanine
 H=-101.0 HR=NIST
  N    -0.00167599  1   0.02452674  1  -0.03219302  1
  C     1.47541319  1   0.03347653  1  -0.03161651  1
  C     1.92843537  1   1.50520988  1  -0.03553988  1
  C     3.41115687  1   1.59328509  1   0.06732035  1
  O     3.80413593  1   2.89521164  1   0.02931722  1
  O     4.22272596  1   0.71113645  1   0.16959740  1
  H    -0.37746158  1  -0.84835373  1   0.29639397  1
  H    -0.38442136  1   0.22811395  1  -0.93969234  1
  H     1.92302895  1  -0.50926715  1  -0.89185275  1
  H     1.84461031  1  -0.47282428  1   0.88938502  1
  H     1.44384844  1   2.05131815  1   0.80871148  1
  H     1.56587962  1   2.03277029  1  -0.94323354  1
  H     4.78120585  1   3.01889285  1   0.10014744  1