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Geometry for CHCl2CHF2 (1,1-dichloro-2,2-difluoroethane) 1A' CS

1910171554
InChI=1S/C2H2Cl2F2/c3-1(4)2(5)6/h1-2H INChIKey=VLIDBBNDBSNADN-UHFFFAOYSA-N

B2PLYP=FULL/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4033 -0.2238 0.0000   0.0129 0.4031 -0.2238
C2 -0.3612 1.1010 0.0000   -0.0116 -0.3610 1.1010
H3 1.4878 -0.0545 0.0000   0.0478 1.4871 -0.0545
H4 -1.4457 0.9317 0.0000   -0.0464 -1.4449 0.9317
Cl5 -0.0057 -1.1431 1.4766   1.4757 -0.0531 -1.1431
Cl6 -0.0057 -1.1431 -1.4766   -1.4760 0.0417 -1.1431
F7 -0.0057 1.8180 1.0964   1.0957 -0.0409 1.8180
F8 -0.0057 1.8180 -1.0964   -1.0960 0.0295 1.8180
Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6 F7 F8
C1 1.5295 1.0976 2.1803 1.7868 1.7868 2.3533 2.3533
C2 1.5295 2.1803 1.0976 2.7097 2.7097 1.3574 1.3574
H3 1.0976 2.1803 3.0948 2.3656 2.3656 2.6342 2.6342
H4 2.1803 1.0976 3.0948 2.9255 2.9255 2.0153 2.0153
Cl5 1.7868 2.7097 2.3656 2.9255 2.9532 2.9853 3.9228
Cl6 1.7868 2.7097 2.3656 2.9255 2.9532 3.9228 2.9853
F7 2.3533 1.3574 2.6342 2.0153 2.9853 3.9228 2.1929
F8 2.3533 1.3574 2.6342 2.0153 3.9228 2.9853 2.1929
Maximum atom distance is 3.9228Å between atoms Cl5 and F8.
picture of 1,1-dichloro-2,2-difluoroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F7 109.062 C1 C2 F8 109.062
C2 C1 Cl5 109.341 C2 C1 Cl6 109.341
Cl5 C1 Cl6 111.459 F7 C2 F8 107.747
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 111.118 C2 C1 H3 111.118
H3 C1 Cl5 107.789 H3 C1 Cl6 107.789
H4 C2 F7 109.890 H4 C2 F8 109.890

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