PM7 Accuracy

hexanoic acid, 6-amino-   1249 Hexanoic acid, 6-amino-

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
  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
  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
  1258 PhenylnitromethaneC7H7NO2
  1259 Salicylaldoxime (Geo)C7H7NO2


DHf: -115.3 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
Hexanoic acid, 6-amino-
 H=-115.3 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.20150015  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.49403819  1  129.5434771  1    0.0000000  0     2     1     0
  C     1.53072208  1  110.1203987  1    1.7144633  1     3     2     1
  C     1.53235316  1  110.6485436  1 -179.9221905  1     4     3     2
  C     1.53194730  1  110.4433430  1  179.9184223  1     5     4     3
  C     1.54175110  1  110.3824704  1  179.8816470  1     6     5     4
  N     1.47418885  1  113.7081295  1  179.9837076  1     7     6     5
  O     1.36142055  1  120.5863636  1 -179.9318379  1     2     1     3
  H     1.11206240  1  109.9364966  1  122.6333931  1     3     2     4
  H     1.11224889  1  109.7786578  1  114.9066155  1     3     2    10
  H     1.10887327  1  110.0850098  1  122.3399137  1     4     3     5
  H     1.10879604  1  110.1032115  1  115.3461548  1     4     3    12
  H     1.10672677  1  110.1957791  1  121.7438701  1     5     4     6
  H     1.10683977  1  110.1796489  1  116.5665401  1     5     4    14
  H     1.10549701  1  110.1738827  1  121.7605957  1     6     5     7
  H     1.10559918  1  110.1618758  1  116.5012151  1     6     5    16
  H     1.11206105  1  110.3957479  1  121.5355318  1     7     6     8
  H     1.11238746  1  110.3403655  1  117.1427353  1     7     6    18
  H     1.00678981  1  111.9430929  1  -59.9665272  1     8     7     6
  H     1.00681675  1  111.9451365  1  122.2379211  1     8     7    20
  H     0.98775004  1  113.7382335  1    0.0181988  1     9     2     1