PM7 Accuracy

1,1,1-ethanetricarbonitrile    691 1,1,1-Ethanetricarbonitrile

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

   

    #  Species Formula
   681 TetraisobutylsuccinonitrileC20H36N2
   682 AzideN3
   683 Azide (Geo)N3
   684 Hydrazoic acidHN3
   685 BorazoleH6B3N3
   686 Borazole (Geo)H6B3N3
   687 Methyl AzideCH3N3
   688 1,3,5-TriazineC3H3N3
   689 s-Triazine (Geo)C3H3N3
   690 EthylenetricarbonitrileHC5N3
   691 1,1,1-Ethanetricarbonitrile C5H3N3
   692 TrisdimethylaminoboraneH18BC6N3
   693 1,3,5-TricyanobenzeneC9H3N3
   694 1,1,1-Tricyano-2-phenyl ethaneC11H7N3
   695 2,2',6',2'-TerpyridineC15H11N3
   696 Li(I)N3C (DANKUY) (Geo)H28LiC15N3
   697 Li(I)N3C (DANKUY)H28LiC15N3
   698 1-H TetrazoleCH2N4
   699 2-H-TetrazoleCH2N4
   700 TetracyanoethyleneC6N4
   701 1,3,5,7-TetraazaadamantaneC6H12N4


DHf: 101.0 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
1,1,1-Ethanetricarbonitrile
 H=100.97 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.54201284  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.46473807  1  109.5683444  1    0.0000000  0     2     1     0
  N     1.15395743  1  143.2971851  1  179.9926632  1     3     1     2
  C     1.46488905  1  109.5010441  1 -119.9570785  1     2     1     3
  N     1.15392743  1  143.2200784  1 -179.9692440  1     5     1     2
  C     1.46469977  1  109.5686090  1 -119.9735997  1     2     1     5
  N     1.15395068  1  143.2911921  1 -179.8940015  1     7     1     2
  H     1.10039941  1  111.5863350  1 -179.9375152  1     1     2     3
  H     1.10041330  1  111.5961739  1  120.0025826  1     1     2     9
  H     1.10040812  1  111.5881962  1  120.0030311  1     1     2    10