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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
CCD/cc-pVDZ
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.2388 |
0.7385 |
0.0000 |
|
0.6011 |
-0.4910 |
0.0000 |
C2 |
0.2388 |
-0.7385 |
0.0000 |
|
-0.6011 |
0.4910 |
0.0000 |
Cl3 |
-2.0076 |
0.8183 |
0.0000 |
|
2.1306 |
0.4009 |
0.0000 |
Cl4 |
2.0076 |
-0.8183 |
0.0000 |
|
-2.1306 |
-0.4009 |
0.0000 |
F5 |
0.2388 |
1.3522 |
1.0868 |
|
0.5325 |
-1.2657 |
1.0868 |
F6 |
0.2388 |
1.3522 |
-1.0868 |
|
0.5325 |
-1.2657 |
-1.0868 |
F7 |
-0.2388 |
-1.3522 |
1.0868 |
|
-0.5325 |
1.2657 |
1.0868 |
F8 |
-0.2388 |
-1.3522 |
-1.0868 |
|
-0.5325 |
1.2657 |
-1.0868 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
Cl4 |
F5 |
F6 |
F7 |
F8 |
C1 |
|
1.5522 |
1.7705 |
2.7331 |
1.3364 |
1.3364 |
2.3563 |
2.3563 |
C2 |
1.5522 |
| 2.7331 |
1.7705 |
2.3563 |
2.3563 |
1.3364 |
1.3364 |
Cl3 |
1.7705 |
2.7331 |
| 4.3359 |
2.5519 |
2.5519 |
3.0035 |
3.0035 |
Cl4 |
2.7331 |
1.7705 |
4.3359 |
| 3.0035 |
3.0035 |
2.5519 |
2.5519 |
F5 |
1.3364 |
2.3563 |
2.5519 |
3.0035 |
| 2.1736 |
2.7463 |
3.5023 |
F6 |
1.3364 |
2.3563 |
2.5519 |
3.0035 |
2.1736 |
| 3.5023 |
2.7463 |
F7 |
2.3563 |
1.3364 |
3.0035 |
2.5519 |
2.7463 |
3.5023 |
| 2.1736 |
F8 |
2.3563 |
1.3364 |
3.0035 |
2.5519 |
3.5023 |
2.7463 |
2.1736 |
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Maximum atom distance is 4.3359Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Cl4 |
110.507 |
|
C1 |
C2 |
F7 |
109.086 |
C1 |
C2 |
F8 |
109.086 |
|
C2 |
C1 |
Cl3 |
110.507 |
C2 |
C1 |
F5 |
109.086 |
|
C2 |
C1 |
F6 |
109.086 |
Cl3 |
C1 |
F5 |
109.654 |
|
Cl3 |
C1 |
F6 |
109.654 |
Cl4 |
C2 |
F7 |
109.654 |
|
Cl4 |
C2 |
F8 |
109.654 |
F5 |
C1 |
F6 |
108.825 |
|
F7 |
C2 |
F8 |
108.825 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.