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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
mPW1PW91/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2406 |
0.7401 |
0.0000 |
|
0.6010 |
-0.4945 |
0.0000 |
| C2 |
0.2406 |
-0.7401 |
0.0000 |
|
-0.6010 |
0.4945 |
0.0000 |
| Cl3 |
-1.9980 |
0.8336 |
0.0000 |
|
2.1327 |
0.3721 |
0.0000 |
| Cl4 |
1.9980 |
-0.8336 |
0.0000 |
|
-2.1327 |
-0.3721 |
0.0000 |
| F5 |
0.2406 |
1.3558 |
1.0856 |
|
0.5265 |
-1.2723 |
1.0856 |
| F6 |
0.2406 |
1.3558 |
-1.0856 |
|
0.5265 |
-1.2723 |
-1.0856 |
| F7 |
-0.2406 |
-1.3558 |
1.0856 |
|
-0.5265 |
1.2723 |
1.0856 |
| F8 |
-0.2406 |
-1.3558 |
-1.0856 |
|
-0.5265 |
1.2723 |
-1.0856 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5566 |
1.7598 |
2.7364 |
1.3376 |
1.3376 |
2.3604 |
2.3604 |
| C2 |
1.5566 |
| 2.7364 |
1.7598 |
2.3604 |
2.3604 |
1.3376 |
1.3376 |
| Cl3 |
1.7598 |
2.7364 |
| 4.3298 |
2.5421 |
2.5421 |
3.0100 |
3.0100 |
| Cl4 |
2.7364 |
1.7598 |
4.3298 |
| 3.0100 |
3.0100 |
2.5421 |
2.5421 |
| F5 |
1.3376 |
2.3604 |
2.5421 |
3.0100 |
| 2.1712 |
2.7539 |
3.5068 |
| F6 |
1.3376 |
2.3604 |
2.5421 |
3.0100 |
2.1712 |
| 3.5068 |
2.7539 |
| F7 |
2.3604 |
1.3376 |
3.0100 |
2.5421 |
2.7539 |
3.5068 |
| 2.1712 |
| F8 |
2.3604 |
1.3376 |
3.0100 |
2.5421 |
3.5068 |
2.7539 |
2.1712 |
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Maximum atom distance is 4.3298Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
111.055 |
|
C1 |
C2 |
F7 |
109.054 |
|
C1 |
C2 |
F8 |
109.054 |
|
C2 |
C1 |
Cl3 |
111.055 |
|
C2 |
C1 |
F5 |
109.054 |
|
C2 |
C1 |
F6 |
109.054 |
|
Cl3 |
C1 |
F5 |
109.563 |
|
Cl3 |
C1 |
F6 |
109.563 |
|
Cl4 |
C2 |
F7 |
109.563 |
|
Cl4 |
C2 |
F8 |
109.563 |
|
F5 |
C1 |
F6 |
108.508 |
|
F7 |
C2 |
F8 |
108.508 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.