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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

PBEPBEultrafine/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4022 -0.2262 0.0000   0.0130 0.4020 -0.2262
C2 -0.3655 1.1070 0.0000   -0.0118 -0.3654 1.1070
H3 1.4981 -0.0572 0.0000   0.0484 1.4973 -0.0572
H4 -1.4614 0.9381 0.0000   -0.0472 -1.4607 0.9381
Cl5 -0.0049 -1.1488 1.4843   1.4834 -0.0528 -1.1488
Cl6 -0.0049 -1.1488 -1.4843   -1.4837 0.0430 -1.1488
F7 -0.0049 1.8274 1.1056   1.1049 -0.0406 1.8274
F8 -0.0049 1.8274 -1.1056   -1.1052 0.0308 1.8274
Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6 F7 F8
C1 1.5385 1.1088 2.1974 1.7945 1.7945 2.3676 2.3676
C2 1.5385 2.1974 1.1088 2.7243 2.7243 1.3680 1.3680
H3 1.1088 2.1974 3.1224 2.3777 2.3777 2.6520 2.6520
H4 2.1974 1.1088 3.1224 2.9461 2.9461 2.0334 2.0334
Cl5 1.7945 2.7243 2.3777 2.9461 2.9686 3.0002 3.9453
Cl6 1.7945 2.7243 2.3777 2.9461 2.9686 3.9453 3.0002
F7 2.3676 1.3680 2.6520 2.0334 3.0002 3.9453 2.2112
F8 2.3676 1.3680 2.6520 2.0334 3.9453 3.0002 2.2112
Maximum atom distance is 3.9453Å 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 108.953 C1 C2 F8 108.953
C2 C1 Cl5 109.410 C2 C1 Cl6 109.410
Cl5 C1 Cl6 111.616 F7 C2 F8 107.843
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 111.171 C2 C1 H3 111.171
H3 C1 Cl5 107.612 H3 C1 Cl6 107.612
H4 C2 F7 109.924 H4 C2 F8 109.924

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