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Geometry for CHFClCHFCl (1,2-dichloro-1,2-difluoroethane RR) 1A C2

1910171554
InChI=1S/C2H2Cl2F2/c3-1(5)2(4)6/h1-2H/t1-,2-/m1/s1 INChIKey=IDSKMUOSMAUASS-JCYAYHJZSA-N

BLYP/aug-cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2243 0.7365 0.4051   0.4460 -0.1243 0.7365
C2 0.2243 -0.7365 0.4051   0.3421 0.3120 -0.7365
H3 -1.3111 0.8385 0.3511   0.6453 -1.1941 0.8385
H4 1.3111 -0.8385 0.3511   0.0379 1.3568 -0.8385
F5 0.2243 1.3194 1.5785   1.4836 0.5838 1.3194
F6 -0.2243 -1.3194 1.5785   1.5875 0.1475 -1.3194
Cl7 0.4916 1.6275 -0.9993   -1.0860 0.2467 1.6275
Cl8 -0.4916 -1.6275 -0.9993   -0.8583 -0.7097 -1.6275
Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 Cl7 Cl8
C1 1.5398 1.0929 2.2002 1.3849 2.3672 1.8107 2.7627
C2 1.5398 2.2002 1.0929 2.3672 1.3849 2.7627 1.8107
H3 1.0929 2.2002 3.1126 2.0236 2.7100 2.3866 2.9286
H4 2.2002 1.0929 3.1126 2.7100 2.0236 2.9286 2.3866
F5 1.3849 2.3672 2.0236 2.7100 2.6766 2.6099 3.9802
F6 2.3672 1.3849 2.7100 2.0236 2.6766 3.9802 2.6099
Cl7 1.8107 2.7627 2.3866 2.9286 2.6099 3.9802 3.4003
Cl8 2.7627 1.8107 2.9286 2.3866 3.9802 2.6099 3.4003
Maximum atom distance is 3.9802Å between atoms F5 and Cl8.
picture of 1,2-dichloro-1,2-difluoroethane RR
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F6 107.954 C1 C2 Cl8 110.829
C2 C1 F5 107.954 C2 C1 Cl7 110.829
F5 C1 Cl7 108.787 F6 C2 Cl8 108.787
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 112.267 C2 C1 H3 112.267
H3 C1 F5 108.943 H3 C1 Cl7 107.997
H4 C2 F6 108.943 H4 C2 Cl8 107.997

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