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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
CCSD(T)/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2379 |
0.7387 |
0.0000 |
|
0.5956 |
-0.4975 |
0.0000 |
| C2 |
0.2379 |
-0.7387 |
0.0000 |
|
-0.5956 |
0.4975 |
0.0000 |
| Cl3 |
-2.0020 |
0.8141 |
0.0000 |
|
2.1274 |
0.3807 |
0.0000 |
| Cl4 |
2.0020 |
-0.8141 |
0.0000 |
|
-2.1274 |
-0.3807 |
0.0000 |
| F5 |
0.2379 |
1.3521 |
1.0842 |
|
0.5208 |
-1.2702 |
1.0842 |
| F6 |
0.2379 |
1.3521 |
-1.0842 |
|
0.5208 |
-1.2702 |
-1.0842 |
| F7 |
-0.2379 |
-1.3521 |
1.0842 |
|
-0.5208 |
1.2702 |
1.0842 |
| F8 |
-0.2379 |
-1.3521 |
-1.0842 |
|
-0.5208 |
1.2702 |
-1.0842 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5521 |
1.7657 |
2.7255 |
1.3335 |
1.3335 |
2.3551 |
2.3551 |
| C2 |
1.5521 |
| 2.7255 |
1.7657 |
2.3551 |
2.3551 |
1.3335 |
1.3335 |
| Cl3 |
1.7657 |
2.7255 |
| 4.3224 |
2.5460 |
2.5460 |
2.9966 |
2.9966 |
| Cl4 |
2.7255 |
1.7657 |
4.3224 |
| 2.9966 |
2.9966 |
2.5460 |
2.5460 |
| F5 |
1.3335 |
2.3551 |
2.5460 |
2.9966 |
| 2.1683 |
2.7457 |
3.4986 |
| F6 |
1.3335 |
2.3551 |
2.5460 |
2.9966 |
2.1683 |
| 3.4986 |
2.7457 |
| F7 |
2.3551 |
1.3335 |
2.9966 |
2.5460 |
2.7457 |
3.4986 |
| 2.1683 |
| F8 |
2.3551 |
1.3335 |
2.9966 |
2.5460 |
3.4986 |
2.7457 |
2.1683 |
|
Maximum atom distance is 4.3224Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
110.301 |
|
C1 |
C2 |
F7 |
109.175 |
|
C1 |
C2 |
F8 |
109.175 |
|
C2 |
C1 |
Cl3 |
110.301 |
|
C2 |
C1 |
F5 |
109.175 |
|
C2 |
C1 |
F6 |
109.175 |
|
Cl3 |
C1 |
F5 |
109.686 |
|
Cl3 |
C1 |
F6 |
109.686 |
|
Cl4 |
C2 |
F7 |
109.686 |
|
Cl4 |
C2 |
F8 |
109.686 |
|
F5 |
C1 |
F6 |
108.790 |
|
F7 |
C2 |
F8 |
108.790 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.