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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

QCISD/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2290 0.7266 0.3885   0.4335 -0.1241 0.7266
C2 0.2290 -0.7266 0.3885   0.3185 0.3192 -0.7266
H3 -1.3138 0.7958 0.3570   0.6755 -1.1821 0.7958
H4 1.3138 -0.7958 0.3570   0.0156 1.3614 -0.7958
F5 0.2290 1.2806 1.5558   1.4485 0.6124 1.2806
F6 -0.2290 -1.2806 1.5558   1.5635 0.1691 -1.2806
Cl7 0.4434 1.6207 -0.9818   -1.0617 0.1826 1.6207
Cl8 -0.4434 -1.6207 -0.9818   -0.8390 -0.6758 -1.6207
Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 Cl7 Cl8
C1 1.5237 1.0875 2.1677 1.3709 2.3220 1.7689 2.7265
C2 1.5237 2.1677 1.0875 2.3220 1.3709 2.7265 1.7689
H3 1.0875 2.1677 3.0721 2.0131 2.6317 2.3581 2.8965
H4 2.1677 1.0875 3.0721 2.6317 2.0131 2.8965 2.3581
F5 1.3709 2.3220 2.0131 2.6317 2.6018 2.5693 3.9127
F6 2.3220 1.3709 2.6317 2.0131 2.6018 3.9127 2.5693
Cl7 1.7689 2.7265 2.3581 2.8965 2.5693 3.9127 3.3605
Cl8 2.7265 1.7689 2.8965 2.3581 3.9127 2.5693 3.3605
Maximum atom distance is 3.9127Å 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 106.560 C1 C2 Cl8 111.581
C2 C1 F5 106.560 C2 C1 Cl7 111.581
F5 C1 Cl7 109.173 F6 C2 Cl8 109.173
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 111.131 C2 C1 H3 111.131
H3 C1 F5 109.401 H3 C1 Cl7 108.940
H4 C2 F6 109.401 H4 C2 Cl8 108.940

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