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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

BLYP/aug-cc-pVDZ


Point group is Ci
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.7708   -0.5873 0.2975 -0.4009
C2 0.0000 0.0000 0.7708   0.5873 -0.2975 0.4009
H3 1.0177 0.0000 -1.1931   -1.0846 1.1252 0.1298
H4 -1.0177 0.0000 1.1931   1.0846 -1.1252 -0.1298
F5 -0.6870 -1.1184 -1.2247   -0.1164 0.7526 -1.6257
F6 0.6870 1.1184 1.2247   0.1164 -0.7526 1.6257
Cl7 -0.8526 1.4935 -1.3808   -1.8373 -0.9970 -0.7031
Cl8 0.8526 -1.4935 1.3808   1.8373 0.9970 0.7031
Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 Cl7 Cl8
C1 1.5415 1.1019 2.2119 1.3889 2.3884 1.8247 2.7544
C2 1.5415 2.2119 1.1019 2.3884 1.3889 2.7544 1.8247
H3 1.1019 2.2119 3.1364 2.0391 2.6844 2.4008 2.9804
H4 2.2119 1.1019 3.1364 2.6844 2.0391 2.9804 2.4008
F5 1.3889 2.3884 2.0391 2.6844 3.5904 2.6218 3.0495
F6 2.3884 1.3889 2.6844 2.0391 3.5904 3.0495 2.6218
Cl7 1.8247 2.7544 2.4008 2.9804 2.6218 3.0495 4.4109
Cl8 2.7544 1.8247 2.9804 2.4008 3.0495 2.6218 4.4109
Maximum atom distance is 4.4109Å 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 109.077 C1 C2 Cl8 109.532
C2 C1 F5 109.077 C2 C1 Cl7 109.532
F5 C1 Cl7 108.585 F6 C2 Cl8 108.585
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 112.539 C2 C1 H3 112.539
H3 C1 F5 109.364 H3 C1 Cl7 107.663
H4 C2 F6 109.364 H4 C2 Cl8 107.663

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