PM7 Accuracy

proline   1238 Proline

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    #  Species Formula
  1228 2-NitroisobutaneC4H9NO2
  1229 4-Aminobutanoic acidC4H9NO2
  1230 Isobutyl nitriteC4H9NO2
  1231 n-Butyl nitriteC4H9NO2
  1232 Sec-butyl nitriteC4H9NO2
  1233 t-Butyl nitriteC4H9NO2
  1234 DiethanolamineC4H11NO2
  1235 N-MethylmaleimideC5H5NO2
  1236 GlutarimideC5H7NO2
  1237 N-MethylsuccinimideC5H7NO2
  1238 Proline C5H9NO2
  1239 5-Aminovaleric acidC5H11NO2
  1240 N,N-Dimethylglycine methyl esterC5H11NO2
  1241 tert-Pentyl nitriteC5H11NO2
  1242 ValineC5H11NO2
  1243 1,1-Dimethoxy-trimethylamineC5H13NO2
  1244 NiacinC6H5NO2
  1245 NitrobenzeneC6H5NO2
  1246 ortho Nitroso-phenolC6H5NO2
  1247 Ethyl 2-cyanopropionateC6H9NO2
  1248 Ethyl N,N-dimethylglycinateC6H13NO2


DHf: -87.5 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
Proline
 H=-87.519 HR=NIST
  C    -0.01506410  1  -0.00024235  1  -0.03390821  1
  C     1.51341141  1  -0.01944802  1   0.19256621  1
  C    -0.43921529  1   1.46103791  1   0.20273724  1
  C     0.87998726  1   2.26640985  1   0.30674541  1
  N     2.01078848  1   1.36455431  1  -0.00851785  1
  C     1.10652602  1   2.71015649  1   1.74551164  1
  O     1.55881255  1   3.99201226  1   1.75006188  1
  O     0.91646765  1   2.11823397  1   2.77140733  1
  H    -0.52842267  1  -0.68786211  1   0.65670813  1
  H    -0.27337980  1  -0.33058601  1  -1.05183950  1
  H     2.03551389  1  -0.73117036  1  -0.46879564  1
  H     1.75088814  1  -0.30483542  1   1.24292713  1
  H    -1.04420221  1   1.55160099  1   1.12266441  1
  H    -1.06935431  1   1.83720947  1  -0.61776344  1
  H     0.87614741  1   3.16003746  1  -0.36460363  1
  H     2.35038573  1   1.51364561  1  -0.95476136  1
  H     1.77983610  1   4.33624366  1   2.64834405  1