Accuracy

n,n-dimethylamino-2,4-pentadiene-5-al    970 N,N-Dimethylamino-2,4-pentadiene-5-al

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

    

    #  Species Formula
   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 IsocyanatobenzeneC7H5NO
   969 BenzamideC7H7NO
   970 N,N-Dimethylamino-2,4-pentadiene-5-al C7H11NO
   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-oximeC8H17NO
   980 Octanone-4-oximeC8H17NO


ΔHf: -7.0 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
N,N-Dimethylamino-2,4-pentadiene-5-al
 H=-6.95 HR=NIST
  C     0.01115857 +1   0.01240374 +1   0.18971167 +1
  N     1.43672538 +1   0.02741036 +1  -0.15791685 +1
  C     2.14044898 +1   1.24914344 +1   0.25836120 +1
  C     2.15060458 +1  -1.15536360 +1  -0.08230463 +1
  C     1.59790414 +1  -2.39426397 +1   0.00180283 +1
  C     2.40206184 +1  -3.58479541 +1  -0.10369012 +1
  C     1.88330310 +1  -4.82451832 +1  -0.02797230 +1
  C     2.72216426 +1  -6.02158011 +1  -0.13269969 +1
  O     2.26051392 +1  -7.13929279 +1  -0.06964321 +1
  H    -0.17186033 +1  -0.23809211 +1   1.24790667 +1
  H    -0.51162030 +1  -0.73073494 +1  -0.44257260 +1
  H    -0.44354257 +1   0.99437412 +1  -0.02409202 +1
  H     3.15206808 +1   1.27774072 +1  -0.18204714 +1
  H     2.23273643 +1   1.34126843 +1   1.35330222 +1
  H     1.59826260 +1   2.13389481 +1  -0.12092466 +1
  H     3.23903948 +1  -1.03381993 +1  -0.19574186 +1
  H     0.53143472 +1  -2.54019991 +1   0.14580299 +1
  H     3.47730278 +1  -3.43715367 +1  -0.25095198 +1
  H     0.81985999 +1  -5.00663231 +1   0.11352975 +1
  H     3.80466338 +1  -5.88740806 +1  -0.27265784 +1