Accuracy

alpha-oxo benzeneacetonitrile    832 alpha-oxo Benzeneacetonitrile

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

    

    #  Species Formula
   822 Cyclohexanone oximeC6H11NO
   823 N,N-Diethyl acetamideC6H13NO
   824 N,N-DimethylbutyramineC6H13NO
   825 BenzoxazoleC7H5NO
   826 IsocyanatobenzeneC7H5NO
   827 BenzamideC7H7NO
   828 N,N-Dimethylamino-2,4-pentadiene-5-alC7H11NO
   829 2-Methoxy-3,3-dimethylbutanenitrileC7H13NO
   830 N,N-DiethylaminoacetoneC7H15NO
   831 N,N-Dimethyl-tert-butylcarboxamideC7H15NO
   832 alpha-oxo Benzeneacetonitrile C8H5NO
   833 N-methyl-N-phenyl formamideC8H9NO
   834 1,3-dimethyl-2-nitroso-benzeneC8H9NO
   835 Octanone-1-oximeC8H17NO
   836 Octanone-2-oximeC8H17NO
   837 Octanone-3-oximeC8H17NO
   838 Octanone-4-oximeC8H17NO
   839 2(1H)-QuinolinoneC9H7NO
   840 3-Phenyl isoxazoleC9H7NO
   841 4-QuinolinolC9H7NO
   842 5-Phenyl isoxazoleC9H7NO


ΔHf: 28.1 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.
  

alpha-oxo Benzeneacetonitrile
 H=28.1 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39234332 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39409940 +1  119.9024063 +1    0.0000000 +0     2     1     0
  C     1.39544678 +1  120.2036720 +1    0.0000929 +1     3     2     1
  C     1.39169177 +1  120.0864729 +1    0.0068502 +1     4     3     2
  C     1.39752265 +1  119.7660497 +1   -0.0027327 +1     5     4     3
  C     1.47311490 +1  122.0183301 +1  179.9983882 +1     6     5     4
  O     1.20658304 +1  123.5296367 +1 -179.9881682 +1     7     6     5
  C     1.46107610 +1  116.8892380 +1 -179.9969509 +1     7     6     8
  N     1.15426310 +1  149.1824944 +1 -179.9964036 +1     9     6     7
  H     1.09429932 +1  120.3339873 +1  179.9827697 +1     1     2     3
  H     1.08890536 +1  119.9740833 +1 -179.9888086 +1     2     1     3
  H     1.09008761 +1  119.9568871 +1 -179.9985022 +1     3     2     4
  H     1.08925184 +1  119.9553649 +1  179.9946604 +1     4     3     5
  H     1.09168046 +1  119.5123909 +1 -179.9998909 +1     5     4     6