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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
B3LYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4170 |
-0.1883 |
0.0000 |
|
0.0135 |
0.4168 |
-0.1883 |
| C2 |
-0.3738 |
1.1102 |
0.0000 |
|
-0.0121 |
-0.3736 |
1.1102 |
| H3 |
1.4884 |
-0.0064 |
0.0000 |
|
0.0481 |
1.4876 |
-0.0064 |
| H4 |
-1.4452 |
0.9283 |
0.0000 |
|
-0.0467 |
-1.4444 |
0.9283 |
| Cl5 |
-0.0058 |
-1.1581 |
1.5283 |
|
1.5273 |
-0.0552 |
-1.1581 |
| Cl6 |
-0.0058 |
-1.1581 |
-1.5283 |
|
-1.5277 |
0.0436 |
-1.1581 |
| F7 |
-0.0058 |
1.8290 |
1.1299 |
|
1.1291 |
-0.0423 |
1.8290 |
| F8 |
-0.0058 |
1.8290 |
-1.1299 |
|
-1.1295 |
0.0307 |
1.8290 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
F7 |
F8 |
| C1 |
|
1.5204 |
1.0867 |
2.1713 |
1.8587 |
1.8587 |
2.3506 |
2.3506 |
| C2 |
1.5204 |
| 2.1713 |
1.0867 |
2.7598 |
2.7598 |
1.3888 |
1.3888 |
| H3 |
1.0867 |
2.1713 |
| 3.0789 |
2.4279 |
2.4279 |
2.6226 |
2.6226 |
| H4 |
2.1713 |
1.0867 |
3.0789 |
| 2.9598 |
2.9598 |
2.0395 |
2.0395 |
| Cl5 |
1.8587 |
2.7598 |
2.4279 |
2.9598 |
| 3.0565 |
3.0135 |
3.9986 |
| Cl6 |
1.8587 |
2.7598 |
2.4279 |
2.9598 |
3.0565 |
| 3.9986 |
3.0135 |
| F7 |
2.3506 |
1.3888 |
2.6226 |
2.0395 |
3.0135 |
3.9986 |
| 2.2598 |
| F8 |
2.3506 |
1.3888 |
2.6226 |
2.0395 |
3.9986 |
3.0135 |
2.2598 |
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Maximum atom distance is 3.9986Å
between atoms Cl5 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F7 |
107.711 |
|
C1 |
C2 |
F8 |
107.711 |
|
C2 |
C1 |
Cl5 |
109.103 |
|
C2 |
C1 |
Cl6 |
109.103 |
|
Cl5 |
C1 |
Cl6 |
110.615 |
|
F7 |
C2 |
F8 |
108.898 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.702 |
|
C2 |
C1 |
H3 |
111.702 |
|
H3 |
C1 |
Cl5 |
108.159 |
|
H3 |
C1 |
Cl6 |
108.159 |
|
H4 |
C2 |
F7 |
110.357 |
|
H4 |
C2 |
F8 |
110.357 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.