PM7 Accuracy

1,2-dichlorobenzene   2497 1,2-Dichlorobenzene

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

   

    #  Species Formula
  2487 1,1-DichloroethyleneC2H2Cl2
  2488 cis-DichloroethyleneC2H2Cl2
  2489 cis-Dichloroethylene (Geo)C2H2Cl2
  2490 trans-1,2-DichloroethyleneC2H2Cl2
  2491 trans-DichloroethyleneC2H2Cl2
  2492 1,1-DichloroethaneC2H4Cl2
  2493 1,1-Dichloroethane (Geo)C2H4Cl2
  2494 trans-1,2-DichloroethaneC2H4Cl2
  2495 trans-1,2-Dichloroethane (Geo)C2H4Cl2
  2496 1,2-DichloropropaneC3H6Cl2
  2497 1,2-Dichlorobenzene C6H4Cl2
  2498 1,3-DichlorobenzeneC6H4Cl2
  2499 1,4-DichlorobenzeneC6H4Cl2
  2500 Be(II)Cl2N2 (MECYBC) (Geo)H6BeC4N2Cl2
  2501 Be(II)Cl2N2 (MECYBC)H6BeC4N2Cl2
  2502 Be(II)Cl2N2 (VALHAS) (Geo)H22BeC8N2Cl2
  2503 Be(II)Cl2N2 (VALHAS)H22BeC8N2Cl2
  2504 Chlorine monoxideOCl2
  2505 Cl2O (Geo)OCl2
  2506 Carbonyl chlorideCOCl2
  2507 Carbonyl chloride (Geo)COCl2


DHf: 7.9 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
1,2-Dichlorobenzene
 H=7.89 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39090374  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39393532  1  118.9397658  1    0.0000000  0     2     1     0
  C     1.39553391  1  120.3979168  1    0.0092355  1     3     2     1
  C     1.39407933  1  120.4152442  1    0.0106071  1     4     3     2
  C     1.38826991  1  120.6567542  1    0.0089566  1     1     2     3
 Cl     1.70178249  1  118.5829600  1 -179.9922088  1     1     2     3
 Cl     1.70197409  1  120.7679175  1  179.9875294  1     6     1     2
  H     1.09123441  1  120.7473527  1 -179.9931726  1     2     1     6
  H     1.09012286  1  119.7302352  1  179.9949378  1     3     2     1
  H     1.09016695  1  119.8837373  1 -179.9924103  1     4     3     2
  H     1.09122353  1  120.2756320  1  179.9858797  1     5     4     3