Accuracy

isocyanatobenzene    968 Isocyanatobenzene

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

    

    #  Species Formula
   958 6-Methyl-2(1H)-pyridinoneC6H7NO
   959 m-Amino phenolC6H7NO
   960 o-Amino phenolC6H7NO
   961 p-Amino phenolC6H7NO
   962 Trimethyl isoxazoleC6H9NO
   963 CaprolactamC6H11NO
   964 Cyclohexanone oximeC6H11NO
   965 N,N-Diethyl acetamideC6H13NO
   966 N,N-DimethylbutyramineC6H13NO
   967 BenzoxazoleC7H5NO
   968 Isocyanatobenzene C7H5NO
   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


ΔHf: -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