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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
PBEPBEultrafine/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4022 |
-0.2262 |
0.0000 |
|
0.0130 |
0.4020 |
-0.2262 |
| C2 |
-0.3655 |
1.1070 |
0.0000 |
|
-0.0118 |
-0.3654 |
1.1070 |
| H3 |
1.4981 |
-0.0572 |
0.0000 |
|
0.0484 |
1.4973 |
-0.0572 |
| H4 |
-1.4614 |
0.9381 |
0.0000 |
|
-0.0472 |
-1.4607 |
0.9381 |
| Cl5 |
-0.0049 |
-1.1488 |
1.4843 |
|
1.4834 |
-0.0528 |
-1.1488 |
| Cl6 |
-0.0049 |
-1.1488 |
-1.4843 |
|
-1.4837 |
0.0430 |
-1.1488 |
| F7 |
-0.0049 |
1.8274 |
1.1056 |
|
1.1049 |
-0.0406 |
1.8274 |
| F8 |
-0.0049 |
1.8274 |
-1.1056 |
|
-1.1052 |
0.0308 |
1.8274 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
F7 |
F8 |
| C1 |
|
1.5385 |
1.1088 |
2.1974 |
1.7945 |
1.7945 |
2.3676 |
2.3676 |
| C2 |
1.5385 |
| 2.1974 |
1.1088 |
2.7243 |
2.7243 |
1.3680 |
1.3680 |
| H3 |
1.1088 |
2.1974 |
| 3.1224 |
2.3777 |
2.3777 |
2.6520 |
2.6520 |
| H4 |
2.1974 |
1.1088 |
3.1224 |
| 2.9461 |
2.9461 |
2.0334 |
2.0334 |
| Cl5 |
1.7945 |
2.7243 |
2.3777 |
2.9461 |
| 2.9686 |
3.0002 |
3.9453 |
| Cl6 |
1.7945 |
2.7243 |
2.3777 |
2.9461 |
2.9686 |
| 3.9453 |
3.0002 |
| F7 |
2.3676 |
1.3680 |
2.6520 |
2.0334 |
3.0002 |
3.9453 |
| 2.2112 |
| F8 |
2.3676 |
1.3680 |
2.6520 |
2.0334 |
3.9453 |
3.0002 |
2.2112 |
|
Maximum atom distance is 3.9453Å
between atoms Cl5 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F7 |
108.953 |
|
C1 |
C2 |
F8 |
108.953 |
|
C2 |
C1 |
Cl5 |
109.410 |
|
C2 |
C1 |
Cl6 |
109.410 |
|
Cl5 |
C1 |
Cl6 |
111.616 |
|
F7 |
C2 |
F8 |
107.843 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.171 |
|
C2 |
C1 |
H3 |
111.171 |
|
H3 |
C1 |
Cl5 |
107.612 |
|
H3 |
C1 |
Cl6 |
107.612 |
|
H4 |
C2 |
F7 |
109.924 |
|
H4 |
C2 |
F8 |
109.924 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.