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Geometry for CH2ClCH2Cl (Ethane, 1,2-dichloro-) 1Ag C2H

1910171554
InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2 INChIKey=WSLDOOZREJYCGB-UHFFFAOYSA-N

B3LYPultrafine/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4766 0.5861 0.0000   0.6672 0.3542 0.0000
C2 -0.4766 -0.5861 0.0000   -0.6672 -0.3542 0.0000
Cl3 -0.4766 2.1274 0.0000   1.9951 -0.8790 0.0000
Cl4 0.4766 -2.1274 0.0000   -1.9951 0.8790 0.0000
H5 1.1001 0.5978 0.8880   0.7992 0.9637 0.8880
H6 1.1001 0.5978 -0.8880   0.7992 0.9637 -0.8880
H7 -1.1001 -0.5978 0.8880   -0.7992 -0.9637 0.8880
H8 -1.1001 -0.5978 -0.8880   -0.7992 -0.9637 -0.8880
Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 H5 H6 H7 H8
C1 1.5107 1.8122 2.7135 1.0851 1.0851 2.1624 2.1624
C2 1.5107 2.7135 1.8122 2.1624 2.1624 1.0851 1.0851
Cl3 1.8122 2.7135 4.3603 2.3694 2.3694 2.9333 2.9333
Cl4 2.7135 1.8122 4.3603 2.9333 2.9333 2.3694 2.3694
H5 1.0851 2.1624 2.3694 2.9333 1.7760 2.5041 3.0699
H6 1.0851 2.1624 2.3694 2.9333 1.7760 3.0699 2.5041
H7 2.1624 1.0851 2.9333 2.3694 2.5041 3.0699 1.7760
H8 2.1624 1.0851 2.9333 2.3694 3.0699 2.5041 1.7760
Maximum atom distance is 4.3603Å between atoms Cl3 and Cl4.
picture of Ethane, 1,2-dichloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Cl4 109.154 C2 C1 Cl3 109.154
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.772 C1 C2 H8 111.772
C2 C1 H5 111.772 C2 C1 H6 111.772
Cl3 C1 H5 107.040 Cl3 C1 H6 107.040
Cl4 C2 H7 107.040 Cl4 C2 H8 107.040
H5 C1 H6 109.837 H7 C2 H8 109.837

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.