Accuracy

3(dimethylamino) propanenitrile    627 3(Dimethylamino) propanenitrile

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

    

    #  Species Formula
   617 2-Ethyl-1H-imidazoleC5H8N2
   618 DiethylcyanamideC5H10N2
   619 ButylmethyldiazeneC5H12N2
   620 N,N-Dimethyl-1,3-propanediamineC5H14N2
   621 2-CyanopyridineC6H4N2
   622 3-CyanopyridineC6H4N2
   623 4-CyanopyridineC6H4N2
   624 2,3-Dimethyl pyrazineC6H8N2
   625 HexanedinitrileC6H8N2
   626 PhenylhydrazineC6H8N2
   627 3(Dimethylamino) propanenitrile C6H12N2
   628 TetramethyldiazetineC6H12N2
   629 TriethylenediamineC6H12N2
   630 1,2-DiisopropyldiazeneC6H14N2
   631 DipropyldiazeneC6H14N2
   632 1H-BenzimidazoleC7H6N2
   633 1H-IndazoleC7H6N2
   634 1-Methyl-1-phenylhydrazineC7H10N2
   635 t-ButylmalononitrileC7H10N2
   636 Trimethyl pyrazineC7H10N2
   637 1-PiperidineacetonitrileC7H12N2


ΔHf: 21.6 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
3(Dimethylamino) propanenitrile
 H=21.6 HR=NIST
  N     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.15670510 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.44398547 +1  179.9917706 +1    0.0000000 +0     2     1     0
  N     3.81255078 +1  132.1137059 +1  176.0148180 +1     3     2     1
  C     1.47810153 +1  108.5105250 +1  -65.6659257 +1     4     3     2
  C     1.47868134 +1  130.3827318 +1 -139.7756017 +1     4     3     5
  H     1.11666601 +1  110.3264103 +1 -124.2150585 +1     3     2     4
  H     1.11686332 +1  110.3972774 +1 -116.0242801 +1     3     2     7
  H     1.09964734 +1  114.6150825 +1  -89.1019261 +1     5     4     3
  H     1.10223134 +1  109.4426941 +1  122.2103813 +1     5     4     9
  H     1.10351472 +1  108.6840416 +1  116.3589914 +1     5     4    10
  H     1.09932318 +1  114.6884275 +1   76.2018631 +1     6     4     3
  H     1.10281238 +1  109.0688426 +1 -122.2918013 +1     6     4    12
  H     1.10348166 +1  108.8493715 +1 -116.1618870 +1     6     4    13
  C     1.53645181 +1  110.4585860 +1 -121.9869289 +1     3     2     8
  C     1.48426263 +1   23.6943831 +1   38.5800234 +1     4     3     6
  H     1.10982806 +1  110.7531283 +1   62.0639628 +1    15     3     2
  H     1.10596836 +1  110.5050672 +1 -116.4190570 +1    15     3    17
  H     1.10975211 +1  113.0148607 +1  130.0491526 +1    16     4     3
  H     1.11240189 +1  108.8520385 +1  118.4103355 +1    16     4    19