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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

B3PW91/6-31G(2df,p)


Point group is Ci
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.7638   -0.5908 0.2957 -0.3833
C2 0.0000 0.0000 0.7638   0.5908 -0.2957 0.3833
H3 1.0191 0.0000 -1.1586   -1.1189 1.0399 0.2180
H4 -1.0191 0.0000 1.1586   1.1189 -1.0399 -0.2180
F5 -0.6798 -1.0671 -1.2135   -0.1552 0.8398 -1.5310
F6 0.6798 1.0671 1.2135   0.1552 -0.8398 1.5310
Cl7 -0.7927 1.4933 -1.3383   -1.7503 -1.0119 -0.7496
Cl8 0.7927 -1.4933 1.3383   1.7503 1.0119 0.7496
Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 Cl7 Cl8
C1 1.5277 1.0929 2.1759 1.3428 2.3475 1.7856 2.6976
C2 1.5277 2.1759 1.0929 2.3475 1.3428 2.6976 1.7856
H3 1.0929 2.1759 3.0860 2.0070 2.6231 2.3547 2.9181
H4 2.1759 1.0929 3.0860 2.6231 2.0070 2.9181 2.3547
F5 1.3428 2.3475 2.0070 2.6231 3.5062 2.5659 2.9768
F6 2.3475 1.3428 2.6231 2.0070 3.5062 2.9768 2.5659
Cl7 1.7856 2.6976 2.3547 2.9181 2.5659 2.9768 4.3124
Cl8 2.6976 1.7856 2.9181 2.3547 2.9768 2.5659 4.3124
Maximum atom distance is 4.3124Å 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 109.566 C1 C2 Cl8 108.765
C2 C1 F5 109.566 C2 C1 Cl7 108.765
F5 C1 Cl7 109.397 F6 C2 Cl8 109.397
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 111.175 C2 C1 H3 111.175
H3 C1 F5 110.557 H3 C1 Cl7 107.323
H4 C2 F6 110.557 H4 C2 Cl8 107.323

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