Accuracy

hexanoic acid, 6-amino-   1245 Hexanoic acid, 6-amino-

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

    

    #  Species Formula
  1235 5-Aminovaleric acidC5H11NO2
  1236 N,N-Dimethylglycine methyl esterC5H11NO2
  1237 tert-Pentyl nitriteC5H11NO2
  1238 ValineC5H11NO2
  1239 1,1-Dimethoxy-trimethylamineC5H13NO2
  1240 NiacinC6H5NO2
  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
  1251 o-Aminobenzoic acidC7H7NO2
  1252 p-Aminobenzoic acidC7H7NO2
  1253 p-NitrotolueneC7H7NO2
  1254 PhenylnitromethaneC7H7NO2
  1255 Salicylaldoxime (Geo)C7H7NO2


ΔHf: -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