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Geometry for CHFClCHClF (ethane, 1,2-dichloro-1,2-difluoro-) 1AG CI

1910171554
InChI=1S/C2H2Cl2F2/c3-1(5)2(4)6/h1-2H/t1-,2+ INChIKey=IDSKMUOSMAUASS-XIXRPRMCSA-N

HF/aug-cc-pVTZ


Point group is Ci
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.7607   -0.5851 0.3002 -0.3823
C2 0.0000 0.0000 0.7607   0.5851 -0.3002 0.3823
H3 1.0020 0.0000 -1.1527   -1.1200 1.0154 0.2179
H4 -1.0020 0.0000 1.1527   1.1200 -1.0154 -0.2179
F5 -0.6597 -1.0699 -1.1992   -0.1321 0.8842 -1.4895
F6 0.6597 1.0699 1.1992   0.1321 -0.8842 1.4895
Cl7 -0.8146 1.4569 -1.3590   -1.7227 -0.9812 -0.8382
Cl8 0.8146 -1.4569 1.3590   1.7227 0.9812 0.8382
Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 Cl7 Cl8
C1 1.5214 1.0760 2.1599 1.3313 2.3283 1.7732 2.6980
C2 1.5214 2.1599 1.0760 2.3283 1.3313 2.6980 1.7732
H3 1.0760 2.1599 3.0548 1.9770 2.6064 2.3378 2.9097
H4 2.1599 1.0760 3.0548 2.6064 1.9770 2.9097 2.3378
F5 1.3313 2.3283 1.9770 2.6064 3.4745 2.5366 2.9779
F6 2.3283 1.3313 2.6064 1.9770 3.4745 2.9779 2.5366
Cl7 1.7732 2.6980 2.3378 2.9097 2.5366 2.9779 4.3049
Cl8 2.6980 1.7732 2.9097 2.3378 2.9779 2.5366 4.3049
Maximum atom distance is 4.3049Å between atoms Cl7 and Cl8.
picture of ethane, 1,2-dichloro-1,2-difluoro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F6 109.230 C1 C2 Cl8 109.720
C2 C1 F5 109.230 C2 C1 Cl7 109.720
F5 C1 Cl7 108.757 F6 C2 Cl8 108.757
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 111.368 C2 C1 H3 111.368
H3 C1 F5 109.968 H3 C1 Cl7 107.751
H4 C2 F6 109.968 H4 C2 Cl8 107.751

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