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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

B3LYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4170 -0.1883 0.0000   0.0135 0.4168 -0.1883
C2 -0.3738 1.1102 0.0000   -0.0121 -0.3736 1.1102
H3 1.4884 -0.0064 0.0000   0.0481 1.4876 -0.0064
H4 -1.4452 0.9283 0.0000   -0.0467 -1.4444 0.9283
Cl5 -0.0058 -1.1581 1.5283   1.5273 -0.0552 -1.1581
Cl6 -0.0058 -1.1581 -1.5283   -1.5277 0.0436 -1.1581
F7 -0.0058 1.8290 1.1299   1.1291 -0.0423 1.8290
F8 -0.0058 1.8290 -1.1299   -1.1295 0.0307 1.8290
Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6 F7 F8
C1 1.5204 1.0867 2.1713 1.8587 1.8587 2.3506 2.3506
C2 1.5204 2.1713 1.0867 2.7598 2.7598 1.3888 1.3888
H3 1.0867 2.1713 3.0789 2.4279 2.4279 2.6226 2.6226
H4 2.1713 1.0867 3.0789 2.9598 2.9598 2.0395 2.0395
Cl5 1.8587 2.7598 2.4279 2.9598 3.0565 3.0135 3.9986
Cl6 1.8587 2.7598 2.4279 2.9598 3.0565 3.9986 3.0135
F7 2.3506 1.3888 2.6226 2.0395 3.0135 3.9986 2.2598
F8 2.3506 1.3888 2.6226 2.0395 3.9986 3.0135 2.2598
Maximum atom distance is 3.9986Å 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 107.711 C1 C2 F8 107.711
C2 C1 Cl5 109.103 C2 C1 Cl6 109.103
Cl5 C1 Cl6 110.615 F7 C2 F8 108.898
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 111.702 C2 C1 H3 111.702
H3 C1 Cl5 108.159 H3 C1 Cl6 108.159
H4 C2 F7 110.357 H4 C2 F8 110.357

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