Accuracy

phthalazine    642 Phthalazine

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

    

    #  Species Formula
   632 1H-BenzimidazoleC7H6N2
   633 1H-IndazoleC7H6N2
   634 1-Methyl-1-phenylhydrazineC7H10N2
   635 t-ButylmalononitrileC7H10N2
   636 Trimethyl pyrazineC7H10N2
   637 1-PiperidineacetonitrileC7H12N2
   638 3,3,5,5-Tetramethyl-1-pyrazolineC7H14N2
   639 m-DicyanobenzeneC8H4N2
   640 o-DicyanobenzeneC8H4N2
   641 p-DicyanobenzeneC8H4N2
   642 Phthalazine C8H6N2
   643 QuinazolineC8H6N2
   644 QuinoxalineC8H6N2
   645 n-PentylmalonodinitrileC8H12N2
   646 TetramethylbutanedinitrileC8H12N2
   647 TetramethylpyrazineC8H12N2
   648 1,4-Dimethyl-2,3-diaza-bicyclo[2.2.2]oct-2-eneC8H14N2
   649 3,4,5,6-Tetrahydro-3,3,6,6-tetramethylpyridazineC8H16N2
   650 Di-n-butyldiazeneC8H18N2
   651 Di-tert-butyldiazeneC8H18N2
   652 1,2-DibutylhydrazineC8H20N2


ΔHf: 78.8 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
Phthalazine
 H=78.85 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.37388435 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.41692703 +1  120.5759981 +1    0.0000000 +0     2     1     0
  C     1.37386919 +1  120.6210131 +1   -0.0211798 +1     3     2     1
  C     1.41551969 +1  119.6418718 +1   -0.0082883 +1     4     3     2
  C     1.41063431 +1  119.7408575 +1    0.0139366 +1     5     4     3
  C     1.43209610 +1  116.7593931 +1 -179.9976984 +1     6     5     4
  N     1.32889971 +1  121.9562050 +1    0.0017822 +1     7     6     5
  N     1.32033286 +1  121.2773749 +1   -0.0034077 +1     8     7     6
  C     1.32894750 +1  121.2993407 +1   -0.0016264 +1     9     8     7
  H     1.08964401 +1  121.1427158 +1 -179.9809181 +1     1     2     3
  H     1.09057003 +1  120.6298260 +1  179.9857134 +1     2     1     3
  H     1.09065013 +1  118.7694367 +1 -179.9986136 +1     3     2     4
  H     1.08963865 +1  121.1523577 +1 -179.9980869 +1     4     3     5
  H     1.09479628 +1  120.9920347 +1  179.9976683 +1     7     6     8
  H     1.09480556 +1  117.0522219 +1 -179.9973979 +1    10     9     8