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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
HSEh1PBE/6-31G*
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.2362 |
0.7376 |
0.0000 |
|
0.5968 |
-0.4936 |
0.0000 |
C2 |
0.2362 |
-0.7376 |
0.0000 |
|
-0.5968 |
0.4936 |
0.0000 |
Cl3 |
-2.0034 |
0.8172 |
0.0000 |
|
2.1277 |
0.3929 |
0.0000 |
Cl4 |
2.0034 |
-0.8172 |
0.0000 |
|
-2.1277 |
-0.3929 |
0.0000 |
F5 |
0.2362 |
1.3480 |
1.0857 |
|
0.5284 |
-1.2624 |
1.0857 |
F6 |
0.2362 |
1.3480 |
-1.0857 |
|
0.5284 |
-1.2624 |
-1.0857 |
F7 |
-0.2362 |
-1.3480 |
1.0857 |
|
-0.5284 |
1.2624 |
1.0857 |
F8 |
-0.2362 |
-1.3480 |
-1.0857 |
|
-0.5284 |
1.2624 |
-1.0857 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
Cl4 |
F5 |
F6 |
F7 |
F8 |
C1 |
|
1.5489 |
1.7690 |
2.7263 |
1.3321 |
1.3321 |
2.3513 |
2.3513 |
C2 |
1.5489 |
| 2.7263 |
1.7690 |
2.3513 |
2.3513 |
1.3321 |
1.3321 |
Cl3 |
1.7690 |
2.7263 |
| 4.3273 |
2.5449 |
2.5449 |
2.9983 |
2.9983 |
Cl4 |
2.7263 |
1.7690 |
4.3273 |
| 2.9983 |
2.9983 |
2.5449 |
2.5449 |
F5 |
1.3321 |
2.3513 |
2.5449 |
2.9983 |
| 2.1715 |
2.7371 |
3.4938 |
F6 |
1.3321 |
2.3513 |
2.5449 |
2.9983 |
2.1715 |
| 3.4938 |
2.7371 |
F7 |
2.3513 |
1.3321 |
2.9983 |
2.5449 |
2.7371 |
3.4938 |
| 2.1715 |
F8 |
2.3513 |
1.3321 |
2.9983 |
2.5449 |
3.4938 |
2.7371 |
2.1715 |
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Maximum atom distance is 4.3273Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Cl4 |
110.334 |
|
C1 |
C2 |
F7 |
109.165 |
C1 |
C2 |
F8 |
109.165 |
|
C2 |
C1 |
Cl3 |
110.334 |
C2 |
C1 |
F5 |
109.165 |
|
C2 |
C1 |
F6 |
109.165 |
Cl3 |
C1 |
F5 |
109.488 |
|
Cl3 |
C1 |
F6 |
109.488 |
Cl4 |
C2 |
F7 |
109.488 |
|
Cl4 |
C2 |
F8 |
109.488 |
F5 |
C1 |
F6 |
109.182 |
|
F7 |
C2 |
F8 |
109.182 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.