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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

QCISD/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4072 -0.2239 0.0000   0.0130 0.4070 -0.2239
C2 -0.3723 1.1015 0.0000   -0.0119 -0.3721 1.1015
H3 1.4815 -0.0350 0.0000   0.0473 1.4807 -0.0350
H4 -1.4466 0.9125 0.0000   -0.0462 -1.4458 0.9125
Cl5 -0.0047 -1.1469 1.4822   1.4813 -0.0520 -1.1469
Cl6 -0.0047 -1.1469 -1.4822   -1.4816 0.0426 -1.1469
F7 -0.0047 1.8252 1.1326   1.1319 -0.0409 1.8252
F8 -0.0047 1.8252 -1.1326   -1.1322 0.0315 1.8252
Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6 F7 F8
C1 1.5376 1.0908 2.1744 1.7941 1.7941 2.3772 2.3772
C2 1.5376 2.1744 1.0908 2.7180 2.7180 1.3934 1.3934
H3 1.0908 2.1744 3.0776 2.3754 2.3754 2.6366 2.6366
H4 2.1744 1.0908 3.0776 2.9185 2.9185 2.0481 2.0481
Cl5 1.7941 2.7180 2.3754 2.9185 2.9645 2.9926 3.9586
Cl6 1.7941 2.7180 2.3754 2.9185 2.9645 3.9586 2.9926
F7 2.3772 1.3934 2.6366 2.0481 2.9926 3.9586 2.2652
F8 2.3772 1.3934 2.6366 2.0481 3.9586 2.9926 2.2652
Maximum atom distance is 3.9586Å 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 108.297 C1 C2 F8 108.297
C2 C1 Cl5 109.093 C2 C1 Cl6 109.093
Cl5 C1 Cl6 111.417 F7 C2 F8 108.746
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 110.487 C2 C1 H3 110.487
H3 C1 Cl5 108.374 H3 C1 Cl6 108.374
H4 C2 F7 110.472 H4 C2 F8 110.472

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