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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

B3PW91/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4016 -0.2227 0.0000   0.0129 0.4014 -0.2227
C2 -0.3720 1.0972 0.0000   -0.0119 -0.3718 1.0972
H3 1.4751 -0.0333 0.0000   0.0473 1.4743 -0.0333
H4 -1.4455 0.9078 0.0000   -0.0464 -1.4448 0.9078
Cl5 -0.0040 -1.1402 1.4784   1.4775 -0.0514 -1.1402
Cl6 -0.0040 -1.1402 -1.4784   -1.4777 0.0435 -1.1402
F7 -0.0040 1.8136 1.1263   1.1256 -0.0401 1.8136
F8 -0.0040 1.8136 -1.1263   -1.1258 0.0322 1.8136
Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6 F7 F8
C1 1.5298 1.0901 2.1656 1.7866 1.7866 2.3621 2.3621
C2 1.5298 2.1656 1.0901 2.7068 2.7068 1.3847 1.3847
H3 1.0901 2.1656 3.0685 2.3661 2.3661 2.6205 2.6205
H4 2.1656 1.0901 3.0685 2.9083 2.9083 2.0413 2.0413
Cl5 1.7866 2.7068 2.3661 2.9083 2.9568 2.9747 3.9382
Cl6 1.7866 2.7068 2.3661 2.9083 2.9568 3.9382 2.9747
F7 2.3621 1.3847 2.6205 2.0413 2.9747 3.9382 2.2526
F8 2.3621 1.3847 2.6205 2.0413 3.9382 2.9747 2.2526
Maximum atom distance is 3.9382Å 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 108.178 C1 C2 F8 108.178
C2 C1 Cl5 109.164 C2 C1 Cl6 109.164
Cl5 C1 Cl6 111.683 F7 C2 F8 108.861
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 110.372 C2 C1 H3 110.372
H3 C1 Cl5 108.225 H3 C1 Cl6 108.225
H4 C2 F7 110.588 H4 C2 F8 110.588

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