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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3999 |
-0.2245 |
0.0000 |
|
0.0128 |
0.3997 |
-0.2245 |
| C2 |
-0.3631 |
1.1000 |
0.0000 |
|
-0.0116 |
-0.3630 |
1.1000 |
| H3 |
1.4762 |
-0.0557 |
0.0000 |
|
0.0472 |
1.4755 |
-0.0557 |
| H4 |
-1.4395 |
0.9311 |
0.0000 |
|
-0.0460 |
-1.4387 |
0.9311 |
| Cl5 |
-0.0050 |
-1.1401 |
1.4741 |
|
1.4732 |
-0.0521 |
-1.1401 |
| Cl6 |
-0.0050 |
-1.1401 |
-1.4741 |
|
-1.4735 |
0.0422 |
-1.1401 |
| F7 |
-0.0050 |
1.8130 |
1.0988 |
|
1.0981 |
-0.0401 |
1.8130 |
| F8 |
-0.0050 |
1.8130 |
-1.0988 |
|
-1.0984 |
0.0302 |
1.8130 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
F7 |
F8 |
| C1 |
|
1.5286 |
1.0895 |
2.1723 |
1.7819 |
1.7819 |
2.3501 |
2.3501 |
| C2 |
1.5286 |
| 2.1723 |
1.0895 |
2.7054 |
2.7054 |
1.3580 |
1.3580 |
| H3 |
1.0895 |
2.1723 |
| 3.0781 |
2.3543 |
2.3543 |
2.6255 |
2.6255 |
| H4 |
2.1723 |
1.0895 |
3.0781 |
| 2.9190 |
2.9190 |
2.0107 |
2.0107 |
| Cl5 |
1.7819 |
2.7054 |
2.3543 |
2.9190 |
| 2.9482 |
2.9768 |
3.9167 |
| Cl6 |
1.7819 |
2.7054 |
2.3543 |
2.9190 |
2.9482 |
| 3.9167 |
2.9768 |
| F7 |
2.3501 |
1.3580 |
2.6255 |
2.0107 |
2.9768 |
3.9167 |
| 2.1977 |
| F8 |
2.3501 |
1.3580 |
2.6255 |
2.0107 |
3.9167 |
2.9768 |
2.1977 |
|
Maximum atom distance is 3.9167Å
between atoms Cl5 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F7 |
108.862 |
|
C1 |
C2 |
F8 |
108.862 |
|
C2 |
C1 |
Cl5 |
109.376 |
|
C2 |
C1 |
Cl6 |
109.376 |
|
Cl5 |
C1 |
Cl6 |
111.640 |
|
F7 |
C2 |
F8 |
108.028 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.030 |
|
C2 |
C1 |
H3 |
111.030 |
|
H3 |
C1 |
Cl5 |
107.705 |
|
H3 |
C1 |
Cl6 |
107.705 |
|
H4 |
C2 |
F7 |
109.997 |
|
H4 |
C2 |
F8 |
109.997 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.