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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

B97D3/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3986 -0.2307 0.0000   0.0127 0.3984 -0.2307
C2 -0.3659 1.1043 0.0000   -0.0116 -0.3657 1.1043
H3 1.4733 -0.0491 0.0000   0.0468 1.4726 -0.0491
H4 -1.4528 0.9658 0.0000   -0.0461 -1.4520 0.9658
Cl5 -0.0042 -1.1483 1.4737   1.4728 -0.0509 -1.1483
Cl6 -0.0042 -1.1483 -1.4737   -1.4731 0.0426 -1.1483
F7 -0.0042 1.8270 1.1000   1.0993 -0.0391 1.8270
F8 -0.0042 1.8270 -1.1000   -1.0995 0.0307 1.8270
Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6 F7 F8
C1 1.5385 1.0899 2.2044 1.7821 1.7821 2.3678 2.3678
C2 1.5385 2.1710 1.0956 2.7161 2.7161 1.3649 1.3649
H3 1.0899 2.1710 3.0971 2.3586 2.3586 2.6292 2.6292
H4 2.2044 1.0956 3.0971 2.9563 2.9563 2.0124 2.0124
Cl5 1.7821 2.7161 2.3586 2.9563 2.9474 2.9987 3.9340
Cl6 1.7821 2.7161 2.3586 2.9563 2.9474 3.9340 2.9987
F7 2.3678 1.3649 2.6292 2.0124 2.9987 3.9340 2.1999
F8 2.3678 1.3649 2.6292 2.0124 3.9340 2.9987 2.1999
Maximum atom distance is 3.9340Å 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 109.518 C1 C2 F8 109.518
C2 C1 Cl5 109.758 C2 C1 Cl6 109.758
Cl5 C1 Cl6 111.649 F7 C2 F8 108.015
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 111.301 C2 C1 H3 110.123
H3 C1 Cl5 107.755 H3 C1 Cl6 107.755
H4 C2 F7 109.213 H4 C2 F8 109.213

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