PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

octanone-1-oxime    979 Octanone-1-oxime

(Previous)     (Back)     (Next)        

   

    #  Species Formula
   969 BenzoxazoleC7H5NO
   970 IsocyanatobenzeneC7H5NO
   971 BenzamideC7H7NO
   972 N,N-Dimethylamino-2,4-pentadiene-5-alC7H11NO
   973 2-Methoxy-3,3-dimethylbutanenitrileC7H13NO
   974 N,N-DiethylaminoacetoneC7H15NO
   975 N,N-Dimethyl-tert-butylcarboxamideC7H15NO
   976 alpha-oxo BenzeneacetonitrileC8H5NO
   977 1,3-dimethyl-2-nitroso-benzeneC8H9NO
   978 N-methyl-N-phenyl formamideC8H9NO
   979 Octanone-1-oxime C8H17NO
   980 Octanone-2-oximeC8H17NO
   981 Octanone-3-oximeC8H17NO
   982 Octanone-4-oximeC8H17NO
   983 2(1H)-QuinolinoneC9H7NO
   984 3-Phenyl isoxazoleC9H7NO
   985 4-QuinolinolC9H7NO
   986 5-Phenyl isoxazoleC9H7NO
   987 8-QuinolinolC9H7NO
   988 a-CyanoacetophenoneC9H7NO
   989 2,4,6-TrimethylnitrosobenzeneC9H11NO


ΔHf: -35.7 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-1-oxime
 H=-35.7 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52885796 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53410898 +1  110.9729683 +1    0.0000000 +0     2     1     0
  C     1.53351869 +1  110.8374336 +1 -179.8970058 +1     3     2     1
  C     1.53372624 +1  110.7292643 +1 -179.9372289 +1     4     3     2
  C     1.53377354 +1  110.6401808 +1 -179.8468907 +1     5     4     3
  C     1.53284545 +1  110.5081030 +1 -179.8890118 +1     6     5     4
  C     1.50049298 +1  111.2496320 +1 -179.9360445 +1     7     6     5
  N     1.29096763 +1  118.1109316 +1  179.7145739 +1     8     7     6
  O     1.38777821 +1  111.9774687 +1  179.9975783 +1     9     8     7
  H     1.09563894 +1  111.4931192 +1  -59.8953353 +1     1     2     3
  H     1.09563898 +1  111.4830927 +1  120.1600661 +1     1     2    11
  H     1.09571965 +1  111.1951892 +1  119.9114366 +1     1     2    12
  H     1.10653811 +1  109.8843935 +1  122.0282575 +1     2     1     3
  H     1.10656278 +1  109.8728407 +1  116.0280863 +1     2     1    14
  H     1.10607514 +1  109.8622142 +1  122.0263286 +1     3     2     4
  H     1.10608236 +1  109.8744929 +1  115.9796597 +1     3     2    16
  H     1.10626893 +1  109.9239065 +1  121.9788330 +1     4     3     5
  H     1.10629396 +1  109.9114439 +1  116.1198250 +1     4     3    18
  H     1.10645234 +1  109.8906210 +1  121.9616172 +1     5     4     6
  H     1.10646184 +1  109.8999986 +1  116.1115535 +1     5     4    20
  H     1.10699847 +1  109.8633770 +1  121.9087443 +1     6     5     7
  H     1.10700901 +1  109.8551154 +1  116.2503732 +1     6     5    22
  H     1.11210260 +1  110.1882511 +1  122.3397565 +1     7     6     8
  H     1.11200408 +1  110.2206972 +1  115.3090512 +1     7     6    24
  H     1.09572050 +1  117.1910790 +1  179.9976597 +1     8     7     9
  H     1.00235366 +1  102.5368198 +1 -179.9642180 +1    10     9     8