Accuracy

1,3,5-tricyanobenzene    690 1,3,5-Tricyanobenzene

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    #  Species Formula
   680 Azide (Geo)N3
   681 Hydrazoic acidHN3
   682 BorazoleH6B3N3
   683 Borazole (Geo)H6B3N3
   684 Methyl AzideCH3N3
   685 1,3,5-TriazineC3H3N3
   686 s-Triazine (Geo)C3H3N3
   687 EthylenetricarbonitrileHC5N3
   688 1,1,1-EthanetricarbonitrileC5H3N3
   689 TrisdimethylaminoboraneH18BC6N3
   690 1,3,5-Tricyanobenzene C9H3N3
   691 1,1,1-Tricyano-2-phenyl ethaneC11H7N3
   692 2,2',6',2'-TerpyridineC15H11N3
   693 Li(I)N3C (DANKUY) (Geo)H28LiC15N3
   694 Li(I)N3C (DANKUY)H28LiC15N3
   695 1-H TetrazoleCH2N4
   696 2-H-TetrazoleCH2N4
   697 TetracyanoethyleneC6N4
   698 1,3,5,7-TetraazaadamantaneC6H12N4
   699 Li(I)N4(+) (PIKWAH) (Geo)H32LiC12N4
   700 Li(I)N4(+) (PIKWAH)H32LiC12N4


ΔHf: 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