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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

MP2/TZVP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2207 0.7290 0.3967   0.4355 -0.1279 0.7290
C2 0.2207 -0.7290 0.3967   0.3383 0.3026 -0.7290
H3 -1.3033 0.8137 0.3478   0.6264 -1.1946 0.8137
H4 1.3033 -0.8137 0.3478   0.0522 1.3479 -0.8137
F5 0.2207 1.2986 1.5553   1.4684 0.5579 1.2986
F6 -0.2207 -1.2986 1.5553   1.5657 0.1274 -1.2986
Cl7 0.4796 1.5929 -0.9838   -1.0653 0.2511 1.5929
Cl8 -0.4796 -1.5929 -0.9838   -0.8540 -0.6846 -1.5929
Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 Cl7 Cl8
C1 1.5234 1.0870 2.1690 1.3644 2.3353 1.7727 2.7137
C2 1.5234 2.1690 1.0870 2.3353 1.3644 2.7137 1.7727
H3 1.0870 2.1690 3.0728 2.0039 2.6630 2.3578 2.8711
H4 2.1690 1.0870 3.0728 2.6630 2.0039 2.8711 2.3578
F5 1.3644 2.3353 2.0039 2.6630 2.6345 2.5692 3.9113
F6 2.3353 1.3644 2.6630 2.0039 2.6345 3.9113 2.5692
Cl7 1.7727 2.7137 2.3578 2.8711 2.5692 3.9113 3.3271
Cl8 2.7137 1.7727 2.8711 2.3578 3.9113 2.5692 3.3271
Maximum atom distance is 3.9113Å 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 107.808 C1 C2 Cl8 110.607
C2 C1 F5 107.808 C2 C1 Cl7 110.607
F5 C1 Cl7 109.274 F6 C2 Cl8 109.274
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 111.288 C2 C1 H3 111.288
H3 C1 F5 109.136 H3 C1 Cl7 108.695
H4 C2 F6 109.136 H4 C2 Cl8 108.695

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