Accuracy

1,4-dichlorobenzene   2496 1,4-Dichlorobenzene

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

    

    #  Species Formula
  2486 cis-Dichloroethylene (Geo)C2H2Cl2
  2487 trans-1,2-DichloroethyleneC2H2Cl2
  2488 trans-DichloroethyleneC2H2Cl2
  2489 1,1-DichloroethaneC2H4Cl2
  2490 1,1-Dichloroethane (Geo)C2H4Cl2
  2491 trans-1,2-DichloroethaneC2H4Cl2
  2492 trans-1,2-Dichloroethane (Geo)C2H4Cl2
  2493 1,2-DichloropropaneC3H6Cl2
  2494 1,2-DichlorobenzeneC6H4Cl2
  2495 1,3-DichlorobenzeneC6H4Cl2
  2496 1,4-Dichlorobenzene C6H4Cl2
  2497 Be(II)Cl2N2 (MECYBC) (Geo)H6BeC4N2Cl2
  2498 Be(II)Cl2N2 (MECYBC)H6BeC4N2Cl2
  2499 Be(II)Cl2N2 (VALHAS) (Geo)H22BeC8N2Cl2
  2500 Be(II)Cl2N2 (VALHAS)H22BeC8N2Cl2
  2501 Chlorine monoxideOCl2
  2502 Cl2O (Geo)OCl2
  2503 Carbonyl chlorideCOCl2
  2504 Carbonyl chloride (Geo)COCl2
  2505 MethoxydichloroboraneH3BCOCl2
  2506 Be(II)Cl2 (ETBECL) (Geo)H10BeC4OCl2


ΔHf: 5.9 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
1,4-Dichlorobenzene
 H=5.88 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39030648 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39438768 +1  118.5136092 +1    0.0000000 +0     2     1     0
  C     1.39031774 +1  118.4956030 +1    0.0005956 +1     3     2     1
  C     1.39039531 +1  122.9933172 +1   -0.0037332 +1     4     3     2
  C     1.39039705 +1  122.9826453 +1    0.0038638 +1     1     2     3
 Cl     1.70850089 +1  118.5165584 +1 -179.9924709 +1     1     2     3
 Cl     1.70866446 +1  118.4952307 +1 -179.9993403 +1     4     3     2
  H     1.09102329 +1  121.2041294 +1 -179.9964971 +1     2     1     6
  H     1.09094628 +1  120.2663219 +1  179.9954698 +1     3     2     1
  H     1.09096778 +1  121.2251461 +1  179.9912676 +1     5     4     3
  H     1.09097744 +1  121.2282119 +1  179.9905634 +1     6     1     2