PM7 Accuracy

(dimethylamino) acetonitrile    612 (Dimethylamino) acetonitrile

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

   

    #  Species Formula
   602 1H-PyrazoleC3H4N2
   603 ImidazoleC3H4N2
   604 1,2-PropanediamineC3H10N2
   605 DicyanoacetyleneC4N2
   606 FumaronitrileC4H2N2
   607 1,3-DiazineC4H4N2
   608 PyrazineC4H4N2
   609 PyridazineC4H4N2
   610 SuccinonitrileC4H4N2
   611 2-Methyl-1H-imidazoleC4H6N2
   612 (Dimethylamino) acetonitrile C4H8N2
   613 1,4,5,6-TetrahydropyrimidineC4H8N2
   614 PiperazineC4H10N2
   615 2-AminopyridineC5H6N2
   616 3-AminopyridineC5H6N2
   617 4-AminopyridineC5H6N2
   618 Dimethyl propanedinitrileC5H6N2
   619 2-Ethyl-1H-imidazoleC5H8N2
   620 DiethylcyanamideC5H10N2
   621 ButylmethyldiazeneC5H12N2
   622 ButylmethyldiazineC5H12N2


DHf: 27.3 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
(Dimethylamino) acetonitrile
 H=27.34 HR=NIST
  N     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.15584554  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.45549626  1  179.3636599  1    0.0000000  0     2     1     0
  N     1.48738147  1  109.0845510  1  163.8186605  1     3     2     1
  C     1.47745783  1  110.9616379  1   70.3297879  1     4     3     2
  C     1.47793389  1  110.1215321  1  122.9697212  1     4     3     5
  H     1.12333007  1  109.1839939  1 -118.1533790  1     3     2     4
  H     1.11915268  1  110.1709352  1 -116.6340847  1     3     2     7
  H     1.10468119  1  109.2485128  1  -59.8596689  1     5     4     3
  H     1.09928206  1  114.8971301  1  122.3198815  1     5     4     9
  H     1.10426884  1  108.6004345  1  121.7077458  1     5     4    10
  H     1.10338163  1  109.2901861  1   61.5508075  1     6     4     3
  H     1.09953143  1  114.8858945  1 -122.6873016  1     6     4    12
  H     1.10481326  1  108.5191696  1 -121.3612954  1     6     4    13