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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 CF2ClCF2Cl (1,2-Dichloro-1,1,2,2-tetrafluoroethane)
1Ag C2H
1910171554
InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8 INChIKey=DDMOUSALMHHKOS-UHFFFAOYSA-N
MP2/6-31G(2df,p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2351 |
0.7346 |
0.0000 |
|
0.5917 |
-0.4948 |
0.0000 |
| C2 |
0.2351 |
-0.7346 |
0.0000 |
|
-0.5917 |
0.4948 |
0.0000 |
| Cl3 |
-1.9935 |
0.7934 |
0.0000 |
|
2.1087 |
0.3964 |
0.0000 |
| Cl4 |
1.9935 |
-0.7934 |
0.0000 |
|
-2.1087 |
-0.3964 |
0.0000 |
| F5 |
0.2351 |
1.3414 |
1.0820 |
|
0.5192 |
-1.2590 |
1.0820 |
| F6 |
0.2351 |
1.3414 |
-1.0820 |
|
0.5192 |
-1.2590 |
-1.0820 |
| F7 |
-0.2351 |
-1.3414 |
1.0820 |
|
-0.5192 |
1.2590 |
1.0820 |
| F8 |
-0.2351 |
-1.3414 |
-1.0820 |
|
-0.5192 |
1.2590 |
-1.0820 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5427 |
1.7594 |
2.7022 |
1.3266 |
1.3266 |
2.3410 |
2.3410 |
| C2 |
1.5427 |
| 2.7022 |
1.7594 |
2.3410 |
2.3410 |
1.3266 |
1.3266 |
| Cl3 |
1.7594 |
2.7022 |
| 4.2912 |
2.5372 |
2.5372 |
2.9699 |
2.9699 |
| Cl4 |
2.7022 |
1.7594 |
4.2912 |
| 2.9699 |
2.9699 |
2.5372 |
2.5372 |
| F5 |
1.3266 |
2.3410 |
2.5372 |
2.9699 |
| 2.1640 |
2.7236 |
3.4786 |
| F6 |
1.3266 |
2.3410 |
2.5372 |
2.9699 |
2.1640 |
| 3.4786 |
2.7236 |
| F7 |
2.3410 |
1.3266 |
2.9699 |
2.5372 |
2.7236 |
3.4786 |
| 2.1640 |
| F8 |
2.3410 |
1.3266 |
2.9699 |
2.5372 |
3.4786 |
2.7236 |
2.1640 |
|
Maximum atom distance is 4.2912Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
109.661 |
|
C1 |
C2 |
F7 |
109.121 |
|
C1 |
C2 |
F8 |
109.121 |
|
C2 |
C1 |
Cl3 |
109.661 |
|
C2 |
C1 |
F5 |
109.121 |
|
C2 |
C1 |
F6 |
109.121 |
|
Cl3 |
C1 |
F5 |
109.812 |
|
Cl3 |
C1 |
F6 |
109.812 |
|
Cl4 |
C2 |
F7 |
109.812 |
|
Cl4 |
C2 |
F8 |
109.812 |
|
F5 |
C1 |
F6 |
109.295 |
|
F7 |
C2 |
F8 |
109.295 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.