PM7 Accuracy

cyclohexanone oxime    967 Cyclohexanone oxime

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

   

    #  Species Formula
   957 2-Methyl-3-pyridinolC6H7NO
   958 3-Hydroxy-2-methylpyridineC6H7NO
   959 3-Hydroxy-6-methylpyridineC6H7NO
   960 4-Hydroxy-2-methylpyridineC6H7NO
   961 6-Methyl-2(1H)-pyridinoneC6H7NO
   962 m-Amino phenolC6H7NO
   963 o-Amino phenolC6H7NO
   964 p-Amino phenolC6H7NO
   965 Trimethyl isoxazoleC6H9NO
   966 CaprolactamC6H11NO
   967 Cyclohexanone oxime C6H11NO
   968 N,N-Diethyl acetamideC6H13NO
   969 N,N-DimethylbutyramineC6H13NO
   970 BenzoxazoleC7H5NO
   971 IsocyanatobenzeneC7H5NO
   972 BenzamideC7H7NO
   973 N,N-Dimethylamino-2,4-pentadiene-5-alC7H11NO
   974 2-Methoxy-3,3-dimethylbutanenitrileC7H13NO
   975 N,N-DiethylaminoacetoneC7H15NO
   976 N,N-Dimethyl-tert-butylcarboxamideC7H15NO
   977 alpha-oxo BenzeneacetonitrileC8H5NO


DHf: -17.9 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
Cyclohexanone oxime
 H=-17.9 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.50156994  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53487671  1  110.5004703  1    0.0000000  0     2     1     0
  C     1.53332570  1  110.9039055  1  -52.8959950  1     3     2     1
  C     1.53340139  1  110.2472710  1   58.3813284  1     4     3     2
  C     1.50671263  1  116.5279715  1   51.0042967  1     1     2     3
  N     1.29208671  1  126.8002327  1  178.9994741  1     1     2     6
  O     1.38806366  1  113.4805460  1    0.1424882  1     7     1     2
  H     1.10958556  1  109.1947043  1 -121.5761286  1     2     1     3
  H     1.11006393  1  111.1859223  1 -116.1127072  1     2     1     9
  H     1.10552518  1  109.8921369  1 -122.2876857  1     3     2     4
  H     1.10750049  1  109.6298506  1 -116.1165626  1     3     2    11
  H     1.10562535  1  110.0965860  1  121.6950121  1     4     3     5
  H     1.10585870  1  110.1409501  1  116.5430814  1     4     3    13
  H     1.10531898  1  110.3989822  1  178.9034871  1     5     4     3
  H     1.10748608  1  110.0092062  1 -116.5477513  1     5     4    15
  H     1.11048497  1  111.2518022  1 -173.9908496  1     6     1     2
  H     1.10940080  1  109.0733618  1 -116.2594259  1     6     1    17
  H     1.00311891  1  102.0591395  1  179.2891097  1     8     7     1