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Geometry for CHCl2CHF2 (1,1-dichloro-2,2-difluoroethane) 1A' CS

1910171554
InChI=1S/C2H2Cl2F2/c3-1(4)2(5)6/h1-2H INChIKey=VLIDBBNDBSNADN-UHFFFAOYSA-N

B2PLYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3999 -0.2245 0.0000   0.0128 0.3997 -0.2245
C2 -0.3631 1.1000 0.0000   -0.0116 -0.3630 1.1000
H3 1.4762 -0.0557 0.0000   0.0472 1.4755 -0.0557
H4 -1.4395 0.9311 0.0000   -0.0460 -1.4387 0.9311
Cl5 -0.0050 -1.1401 1.4741   1.4732 -0.0521 -1.1401
Cl6 -0.0050 -1.1401 -1.4741   -1.4735 0.0422 -1.1401
F7 -0.0050 1.8130 1.0988   1.0981 -0.0401 1.8130
F8 -0.0050 1.8130 -1.0988   -1.0984 0.0302 1.8130
Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6 F7 F8
C1 1.5286 1.0895 2.1723 1.7819 1.7819 2.3501 2.3501
C2 1.5286 2.1723 1.0895 2.7054 2.7054 1.3580 1.3580
H3 1.0895 2.1723 3.0781 2.3543 2.3543 2.6255 2.6255
H4 2.1723 1.0895 3.0781 2.9190 2.9190 2.0107 2.0107
Cl5 1.7819 2.7054 2.3543 2.9190 2.9482 2.9768 3.9167
Cl6 1.7819 2.7054 2.3543 2.9190 2.9482 3.9167 2.9768
F7 2.3501 1.3580 2.6255 2.0107 2.9768 3.9167 2.1977
F8 2.3501 1.3580 2.6255 2.0107 3.9167 2.9768 2.1977
Maximum atom distance is 3.9167Å between atoms Cl5 and F8.
picture of 1,1-dichloro-2,2-difluoroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F7 108.862 C1 C2 F8 108.862
C2 C1 Cl5 109.376 C2 C1 Cl6 109.376
Cl5 C1 Cl6 111.640 F7 C2 F8 108.028
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 111.030 C2 C1 H3 111.030
H3 C1 Cl5 107.705 H3 C1 Cl6 107.705
H4 C2 F7 109.997 H4 C2 F8 109.997

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