PM7 Accuracy

ethyl 2-cyanopropionate   1247 Ethyl 2-cyanopropionate

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    #  Species Formula
  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 NiacinC6H5NO2
  1245 NitrobenzeneC6H5NO2
  1246 ortho Nitroso-phenolC6H5NO2
  1247 Ethyl 2-cyanopropionate C6H9NO2
  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
  1255 o-Aminobenzoic acidC7H7NO2
  1256 p-Aminobenzoic acidC7H7NO2
  1257 p-NitrotolueneC7H7NO2


DHf: -74.6 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
Ethyl 2-cyanopropionate
 H=-74.6 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53043517  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.52419680  1  108.5576623  1    0.0000000  0     2     1     0
  O     1.34971057  1  108.3792329  1 -132.1913894  1     3     2     1
  C     1.43206133  1  117.6238656  1  179.0597901  1     4     3     2
  C     1.51768204  1  110.0177875  1  -76.3497559  1     5     4     3
  C     1.44762068  1  111.0065774  1  119.7534854  1     2     1     3
  N     1.15590137  1  144.2582162  1 -178.5618390  1     7     1     2
  O     1.19946136  1  127.1510730  1  179.9296956  1     3     2     4
  H     1.10183362  1  111.5047516  1  -56.4390728  1     1     2     3
  H     1.09769992  1  111.4841567  1  119.7275845  1     1     2    10
  H     1.09813882  1  111.4819576  1  120.2275696  1     1     2    11
  H     1.13181694  1  109.4249760  1  120.9169126  1     2     1     7
  H     1.10544702  1  109.4021226  1  124.1338951  1     5     4     6
  H     1.10717117  1  101.1886952  1  116.1893345  1     5     4    14
  H     1.09683509  1  111.5887983  1  -52.9201485  1     6     5     4
  H     1.09994408  1  111.2939481  1  120.0114035  1     6     5    16
  H     1.09655609  1  111.3144764  1  119.6235795  1     6     5    17