Accuracy

1,1',2,2'-tetranitro-1,2-dichloroethane   2516 1,1',2,2'-Tetranitro-1,2-dichloroethane

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

    

    #  Species Formula
  2506 Be(II)Cl2 (ETBECL) (Geo)H10BeC4OCl2
  2507 Be(II)Cl2 (ETBECL)H10BeC4OCl2
  2508 Cl2O2O2Cl2
  2509 Oxalyl chlorideC2O2Cl2
  2510 Oxalyl chloride (Geo)C2O2Cl2
  2511 Be(II)Cl2O2 (ETBECL01) (Geo)H20BeC8O2Cl2
  2512 Be(II)Cl2O2 (ETBECL01)H20BeC8O2Cl2
  2513 1,1-Dichloro-1-nitro-propaneC3H5NO2Cl2
  2514 B3O3HCl2HB3O3Cl2
  2515 Chlorine heptoxideO7Cl2
  2516 1,1',2,2'-Tetranitro-1,2-dichloroethane C2N4O8Cl2
  2517 1,3-Dichloro-1,1,3,3-tetranitropropaneC3H2N4O8Cl2
  2518 DichlorofluorboraneBFCl2
  2519 FluorodichloromethaneHCFCl2
  2520 Dichlorodifluoromethane (Geo)CF2Cl2
  2521 DifluorodichloromethaneCF2Cl2
  2522 1,2-Dichloro 1,1,2,2-tetrafluoroethaneC2F4Cl2
  2523 Sodium chloride, dimer (Geo)Na2Cl2
  2524 Sodium chloride, dimerNa2Cl2
  2525 Magnesium dichlorideMgCl2
  2526 Magnesium dichloride (Geo)MgCl2


ΔHf: 8.6 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
1,1',2,2'-Tetranitro-1,2-dichloroethane
 H=8.6 HR=NIST
  C    -0.01178199 +1   0.02546212 +1   0.05917526 +1
  C     1.51675857 +1   0.02722903 +1  -0.02922796 +1
  N     2.04829739 +1   1.48123772 +1  -0.14151287 +1
  O     2.28250317 +1   1.86375391 +1  -1.26095299 +1
  O     2.15836702 +1   2.08182843 +1   0.89704475 +1
 Cl     2.21015418 +1  -0.70415527 +1   1.39579886 +1
 Cl    -0.69160587 +1   0.86730125 +1  -1.30971889 +1
  N    -0.47801283 +1   0.73559699 +1   1.35734544 +1
  O    -0.54017215 +1   1.93757328 +1   1.30688708 +1
  O    -0.71458095 +1   0.00836053 +1   2.28996638 +1
  N    -0.61611403 +1  -1.39785005 +1   0.09066618 +1
  O    -1.81967024 +1  -1.44613786 +1   0.08514318 +1
  O     0.17184788 +1  -2.31025502 +1   0.12203943 +1
  N     2.05357190 +1  -0.73889807 +1  -1.26061682 +1
  O     1.22525813 +1  -1.19354785 +1  -2.01009163 +1
  O     3.25365084 +1  -0.80027665 +1  -1.34382292 +1