Accuracy

octanone-3-oxime    979 Octanone-3-oxime

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    #  Species Formula
   969 BenzamideC7H7NO
   970 N,N-Dimethylamino-2,4-pentadiene-5-alC7H11NO
   971 2-Methoxy-3,3-dimethylbutanenitrileC7H13NO
   972 N,N-DiethylaminoacetoneC7H15NO
   973 N,N-Dimethyl-tert-butylcarboxamideC7H15NO
   974 alpha-oxo BenzeneacetonitrileC8H5NO
   975 1,3-dimethyl-2-nitroso-benzeneC8H9NO
   976 N-methyl-N-phenyl formamideC8H9NO
   977 Octanone-1-oximeC8H17NO
   978 Octanone-2-oximeC8H17NO
   979 Octanone-3-oxime C8H17NO
   980 Octanone-4-oximeC8H17NO
   981 2(1H)-QuinolinoneC9H7NO
   982 3-Phenyl isoxazoleC9H7NO
   983 4-QuinolinolC9H7NO
   984 5-Phenyl isoxazoleC9H7NO
   985 8-QuinolinolC9H7NO
   986 a-CyanoacetophenoneC9H7NO
   987 2,4,6-TrimethylnitrosobenzeneC9H11NO
   988 N,N-Dimethyl benzamideC9H11NO
   989 N,N-Dimethyamino-2,4,6-heptatriene-7-alC9H13NO


ΔHf: -41.3 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
Octanone-3-oxime
 H=-41.3 HR=NIST
  H     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.09544254 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.52900390 +1  111.5077948 +1    0.0000000 +0     2     1     0
  C     1.53460960 +1  110.8121416 +1   59.0982997 +1     3     2     1
  C     1.53268409 +1  110.6503430 +1  179.6139007 +1     4     3     2
  C     1.53611711 +1  110.5582785 +1  179.0238654 +1     5     4     3
  C     1.50131622 +1  109.6360262 +1 -179.0470227 +1     6     5     4
  N     1.29311039 +1  125.8381361 +1  -82.9436604 +1     7     6     5
  O     1.38769741 +1  113.1643027 +1   -0.6815884 +1     8     7     6
  H     1.09584896 +1  107.4507797 +1  122.3973771 +1     2     1     3
  H     1.09538546 +1  107.4738241 +1  115.4020531 +1     2     1    10
  H     1.10661014 +1  109.9308609 +1  121.9233315 +1     3     2     4
  H     1.10628264 +1  109.9512106 +1  116.1480449 +1     3     2    12
  H     1.10581659 +1  109.9191308 +1  122.0857615 +1     4     3     5
  H     1.10651104 +1  109.8857170 +1  116.1452277 +1     4     3    14
  H     1.10842138 +1  110.1393054 +1  121.4220838 +1     5     4     6
  H     1.10583481 +1  110.2384688 +1  116.5302034 +1     5     4    16
  H     1.10719678 +1  110.3318392 +1  122.7909139 +1     6     5     7
  H     1.11171662 +1  109.7628648 +1  115.9970100 +1     6     5    18
  C     1.50725604 +1  117.5594311 +1  179.1480199 +1     7     6     8
  H     1.00287890 +1  102.1368893 +1 -178.5444704 +1     9     8     7
  C     1.52828593 +1  110.3130789 +1   76.1969025 +1    20     7     6
  H     1.11227019 +1  110.7397746 +1  121.8102094 +1    20     7    22
  H     1.10922911 +1  109.5121288 +1  116.0990318 +1    20     7    23
  H     1.09794457 +1  111.1397700 +1   59.2428166 +1    22    20     7
  H     1.09576134 +1  111.9043900 +1 -120.1358390 +1    22    20    25
  H     1.09607634 +1  111.0962903 +1 -120.2814115 +1    22    20    26