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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

B2PLYP/aug-cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2241 0.7288 0.4005   0.6594 0.4005 -0.3828
C2 0.2241 -0.7288 0.4005   -0.6594 0.4005 0.3828
H3 -1.3055 0.8158 0.3552   0.5001 0.3552 -1.4559
H4 1.3055 -0.8158 0.3552   -0.5001 0.3552 1.4559
F5 0.2241 1.3030 1.5543   1.3200 1.5543 -0.0758
F6 -0.2241 -1.3030 1.5543   -1.3200 1.5543 0.0758
Cl7 0.4701 1.5977 -0.9851   1.6626 -0.9851 0.0974
Cl8 -0.4701 -1.5977 -0.9851   -1.6626 -0.9851 -0.0974
Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 Cl7 Cl8
C1 1.5248 1.0858 2.1742 1.3646 2.3366 1.7768 2.7190
C2 1.5248 2.1742 1.0858 2.3366 1.3646 2.7190 1.7768
H3 1.0858 2.1742 3.0788 2.0037 2.6640 2.3581 2.8843
H4 2.1742 1.0858 3.0788 2.6640 2.0037 2.8843 2.3581
F5 1.3646 2.3366 2.0037 2.6640 2.6443 2.5683 3.9173
F6 2.3366 1.3646 2.6640 2.0037 2.6443 3.9173 2.5683
Cl7 1.7768 2.7190 2.3581 2.8843 2.5683 3.9173 3.3309
Cl8 2.7190 1.7768 2.8843 2.3581 3.9173 2.5683 3.3309
Maximum atom distance is 3.9173Å 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 107.804 C1 C2 Cl8 110.649
C2 C1 F5 107.804 C2 C1 Cl7 110.649
F5 C1 Cl7 108.983 F6 C2 Cl8 108.983
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 111.673 C2 C1 H3 111.673
H3 C1 F5 109.186 H3 C1 Cl7 108.503
H4 C2 F6 109.186 H4 C2 Cl8 108.503

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