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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
B3LYP/LANL2DZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2489 |
0.7399 |
0.0000 |
|
0.6124 |
-0.4840 |
0.0000 |
| C2 |
0.2489 |
-0.7399 |
0.0000 |
|
-0.6124 |
0.4840 |
0.0000 |
| Cl3 |
-2.0783 |
0.8476 |
0.0000 |
|
2.2040 |
0.4242 |
0.0000 |
| Cl4 |
2.0783 |
-0.8476 |
0.0000 |
|
-2.2040 |
-0.4242 |
0.0000 |
| F5 |
0.2489 |
1.3916 |
1.1272 |
|
0.5511 |
-1.3019 |
1.1272 |
| F6 |
0.2489 |
1.3916 |
-1.1272 |
|
0.5511 |
-1.3019 |
-1.1272 |
| F7 |
-0.2489 |
-1.3916 |
1.1272 |
|
-0.5511 |
1.3019 |
1.1272 |
| F8 |
-0.2489 |
-1.3916 |
-1.1272 |
|
-0.5511 |
1.3019 |
-1.1272 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5612 |
1.8325 |
2.8171 |
1.3940 |
1.3940 |
2.4112 |
2.4112 |
| C2 |
1.5612 |
| 2.8171 |
1.8325 |
2.4112 |
2.4112 |
1.3940 |
1.3940 |
| Cl3 |
1.8325 |
2.8171 |
| 4.4890 |
2.6424 |
2.6424 |
3.1034 |
3.1034 |
| Cl4 |
2.8171 |
1.8325 |
4.4890 |
| 3.1034 |
3.1034 |
2.6424 |
2.6424 |
| F5 |
1.3940 |
2.4112 |
2.6424 |
3.1034 |
| 2.2545 |
2.8274 |
3.6162 |
| F6 |
1.3940 |
2.4112 |
2.6424 |
3.1034 |
2.2545 |
| 3.6162 |
2.8274 |
| F7 |
2.4112 |
1.3940 |
3.1034 |
2.6424 |
2.8274 |
3.6162 |
| 2.2545 |
| F8 |
2.4112 |
1.3940 |
3.1034 |
2.6424 |
3.6162 |
2.8274 |
2.2545 |
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Maximum atom distance is 4.4890Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
111.967 |
|
C1 |
C2 |
F7 |
109.223 |
|
C1 |
C2 |
F8 |
109.223 |
|
C2 |
C1 |
Cl3 |
111.967 |
|
C2 |
C1 |
F5 |
109.223 |
|
C2 |
C1 |
F6 |
109.223 |
|
Cl3 |
C1 |
F5 |
109.209 |
|
Cl3 |
C1 |
F6 |
109.209 |
|
Cl4 |
C2 |
F7 |
109.209 |
|
Cl4 |
C2 |
F8 |
109.209 |
|
F5 |
C1 |
F6 |
107.925 |
|
F7 |
C2 |
F8 |
107.925 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.