PM7 Accuracy

1,3,5-tricyanobenzene    693 1,3,5-Tricyanobenzene

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    #  Species Formula
   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-EthanetricarbonitrileC5H3N3
   692 TrisdimethylaminoboraneH18BC6N3
   693 1,3,5-Tricyanobenzene C9H3N3
   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
   702 Li(I)N4(+) (PIKWAH) (Geo)H32LiC12N4
   703 Li(I)N4(+) (PIKWAH)H32LiC12N4


DHf: 121.8 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
1,3,5-Tricyanobenzene
 H=121.8 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39831911  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39858002  1  119.3522589  1    0.0000000  0     2     1     0
  C     1.39839524  1  120.6351397  1    0.0123755  1     3     2     1
  C     1.39846734  1  119.3744177  1   -0.0089147  1     4     3     2
  C     1.39827379  1  120.6169695  1   -0.0063009  1     5     4     3
  C     1.42213491  1  119.6580960  1  179.9852885  1     1     2     3
  N     1.15671883  1  150.0616980  1 -179.9990081  1     7     2     1
  C     1.42218782  1  119.6595433  1  179.9959090  1     3     2     4
  N     1.15674970  1  150.0828414  1 -179.9908034  1     9     2     3
  C     1.42214116  1  119.7218670  1  179.9969439  1     5     4     6
  N     1.15674128  1  150.1979178  1  179.9852802  1    11     4     5
  H     1.09465709  1  120.3367906  1 -179.9908293  1     2     1     3
  H     1.09469477  1  120.3386636  1  179.9963825  1     4     3     5
  H     1.09471740  1  120.3197690  1 -179.9841110  1     6     5     4