Accuracy

1,4-dimethyl-2,3-diaza-bicyclo(2.2.2)oct-2-ene    648 1,4-Dimethyl-2,3-diaza-bicyclo[2.2.2]oct-2-ene

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

    

    #  Species Formula
   638 3,3,5,5-Tetramethyl-1-pyrazolineC7H14N2
   639 m-DicyanobenzeneC8H4N2
   640 o-DicyanobenzeneC8H4N2
   641 p-DicyanobenzeneC8H4N2
   642 PhthalazineC8H6N2
   643 QuinazolineC8H6N2
   644 QuinoxalineC8H6N2
   645 n-PentylmalonodinitrileC8H12N2
   646 TetramethylbutanedinitrileC8H12N2
   647 TetramethylpyrazineC8H12N2
   648 1,4-Dimethyl-2,3-diaza-bicyclo[2.2.2]oct-2-ene C8H14N2
   649 3,4,5,6-Tetrahydro-3,3,6,6-tetramethylpyridazineC8H16N2
   650 Di-n-butyldiazeneC8H18N2
   651 Di-tert-butyldiazeneC8H18N2
   652 1,2-DibutylhydrazineC8H20N2
   653 3-QuinolinamineC9H8N2
   654 5-QuinolinamineC9H8N2
   655 6-QuinolinamineC9H8N2
   656 8-QuinolinamineC9H8N2
   657 2-(Diethylamino)-pentanenitrileC9H18N2
   658 2,2-BipyridylC10H8N2


ΔHf: 22.1 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
1,4-Dimethyl-2,3-diaza-bicyclo[2.2.2]oct-2-ene
 H=22.08 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.55422395 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.54077115 +1  109.1039792 +1    0.0000000 +0     2     1     0
  C     1.55404879 +1  109.1128355 +1    0.1302577 +1     3     2     1
  C     1.55420674 +1  107.8392920 +1  -61.6999969 +1     4     3     2
  C     1.55414293 +1  107.8507387 +1   61.5199756 +1     1     2     3
  N     1.49900159 +1  107.0457071 +1 -114.9391931 +1     1     2     6
  N     1.22919090 +1  116.3193734 +1   57.7298252 +1     7     1     2
  C     1.51873563 +1  112.6129939 +1 -120.2190397 +1     1     2     7
  C     1.51883493 +1  112.5994765 +1 -124.8111756 +1     4     3     5
  H     1.10203794 +1  109.8214733 +1 -122.0314829 +1     2     1     3
  H     1.10443475 +1  109.8257893 +1 -116.4160121 +1     2     1    11
  H     1.10208449 +1  111.1030912 +1 -121.2673332 +1     3     2     4
  H     1.10449727 +1  110.7293387 +1 -117.7257858 +1     3     2    13
  H     1.10448656 +1  109.7936464 +1 -176.9638370 +1     5     4     3
  H     1.10194963 +1  109.8836253 +1  116.4831012 +1     5     4    15
  H     1.10446149 +1  109.7809701 +1  176.8513266 +1     6     1     2
  H     1.10192524 +1  109.8667134 +1 -116.4720252 +1     6     1    17
  H     1.09889875 +1  111.2754775 +1   58.3965783 +1     9     1     2
  H     1.09905943 +1  111.2324525 +1  118.4398097 +1     9     1    19
  H     1.09490413 +1  111.6564917 +1  120.7891312 +1     9     1    20
  H     1.09906233 +1  111.2224302 +1 -177.3152117 +1    10     4     3
  H     1.09895495 +1  111.2600820 +1  118.3639793 +1    10     4    22
  H     1.09485669 +1  111.6628490 +1  120.8250464 +1    10     4    23