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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
MP2=FULL/6-31G*
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.2423 |
0.7299 |
0.0000 |
|
0.6065 |
-0.4730 |
0.0000 |
C2 |
0.2423 |
-0.7299 |
0.0000 |
|
-0.6065 |
0.4730 |
0.0000 |
Cl3 |
-1.9918 |
0.8046 |
0.0000 |
|
2.1036 |
0.4353 |
0.0000 |
Cl4 |
1.9918 |
-0.8046 |
0.0000 |
|
-2.1036 |
-0.4353 |
0.0000 |
F5 |
0.2423 |
1.3463 |
1.0933 |
|
0.5451 |
-1.2546 |
1.0933 |
F6 |
0.2423 |
1.3463 |
-1.0933 |
|
0.5451 |
-1.2546 |
-1.0933 |
F7 |
-0.2423 |
-1.3463 |
1.0933 |
|
-0.5451 |
1.2546 |
1.0933 |
F8 |
-0.2423 |
-1.3463 |
-1.0933 |
|
-0.5451 |
1.2546 |
-1.0933 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
Cl4 |
F5 |
F6 |
F7 |
F8 |
C1 |
|
1.5382 |
1.7511 |
2.7104 |
1.3454 |
1.3454 |
2.3465 |
2.3465 |
C2 |
1.5382 |
| 2.7104 |
1.7511 |
2.3465 |
2.3465 |
1.3454 |
1.3454 |
Cl3 |
1.7511 |
2.7104 |
| 4.2964 |
2.5456 |
2.5456 |
2.9803 |
2.9803 |
Cl4 |
2.7104 |
1.7511 |
4.2964 |
| 2.9803 |
2.9803 |
2.5456 |
2.5456 |
F5 |
1.3454 |
2.3465 |
2.5456 |
2.9803 |
| 2.1867 |
2.7358 |
3.5023 |
F6 |
1.3454 |
2.3465 |
2.5456 |
2.9803 |
2.1867 |
| 3.5023 |
2.7358 |
F7 |
2.3465 |
1.3454 |
2.9803 |
2.5456 |
2.7358 |
3.5023 |
| 2.1867 |
F8 |
2.3465 |
1.3454 |
2.9803 |
2.5456 |
3.5023 |
2.7358 |
2.1867 |
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Maximum atom distance is 4.2964Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Cl4 |
110.806 |
|
C1 |
C2 |
F7 |
108.741 |
C1 |
C2 |
F8 |
108.741 |
|
C2 |
C1 |
Cl3 |
110.806 |
C2 |
C1 |
F5 |
108.741 |
|
C2 |
C1 |
F6 |
108.741 |
Cl3 |
C1 |
F5 |
109.897 |
|
Cl3 |
C1 |
F6 |
109.897 |
Cl4 |
C2 |
F7 |
109.897 |
|
Cl4 |
C2 |
F8 |
109.897 |
F5 |
C1 |
F6 |
108.712 |
|
F7 |
C2 |
F8 |
108.712 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.