PM7 Accuracy

isocyanatobenzene    971 Isocyanatobenzene

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    #  Species Formula
   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 oximeC6H11NO
   968 N,N-Diethyl acetamideC6H13NO
   969 N,N-DimethylbutyramineC6H13NO
   970 BenzoxazoleC7H5NO
   971 Isocyanatobenzene C7H5NO
   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
   978 1,3-dimethyl-2-nitroso-benzeneC8H9NO
   979 N-methyl-N-phenyl formamideC8H9NO
   980 Octanone-1-oximeC8H17NO
   981 Octanone-2-oximeC8H17NO


DHf: -3.5 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
Isocyanatobenzene
 H=-3.48 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.40249069  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39225604  1  118.9630741  1    0.0000000  0     2     1     0
  C     1.39314467  1  120.5186031  1   -0.0012920  1     3     2     1
  C     1.39557326  1  120.0793963  1    0.0125027  1     4     3     2
  C     1.38973794  1  120.4824011  1   -0.0021814  1     5     4     3
  N     1.39408192  1  122.5664462  1  179.9994578  1     1     2     3
  O     2.38093399  1  143.5955707  1    0.2023189  1     7     1     2
  H     1.08994522  1  119.8479222  1  179.9899911  1     5     4     6
  H     1.08946749  1  121.1237936  1  179.9864142  1     6     5     4
  C     1.16997458  1    7.5350664  1   -0.0332831  1     8     7     1
  H     1.08784770  1  120.0130479  1 -179.9965200  1     4     3     5
  H     1.09007763  1  119.5638969  1 -179.9938585  1     3     2     4
  H     1.08601314  1  120.8541458  1  179.9971758  1     2     1     3