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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 CF3CF2Cl (pentafluorochloroethane)
1A' CS
1910171554
InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8 INChIKey=RFCAUADVODFSLZ-UHFFFAOYSA-N
PBEPBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0874 |
-0.6442 |
0.0000 |
|
-0.4523 |
0.4669 |
0.0000 |
| C2 |
-0.6300 |
0.7443 |
0.0000 |
|
0.9487 |
-0.2257 |
0.0000 |
| Cl3 |
1.8582 |
-0.4471 |
0.0000 |
|
-1.7614 |
-0.7419 |
0.0000 |
| F4 |
-0.2963 |
-1.3309 |
1.0945 |
|
-0.5507 |
1.2474 |
1.0945 |
| F5 |
-0.2963 |
-1.3309 |
-1.0945 |
|
-0.5507 |
1.2474 |
-1.0945 |
| F6 |
-1.9628 |
0.5475 |
0.0000 |
|
1.9051 |
0.7231 |
0.0000 |
| F7 |
-0.2963 |
1.4461 |
1.0951 |
|
1.0962 |
-0.9887 |
1.0951 |
| F8 |
-0.2963 |
1.4461 |
-1.0951 |
|
1.0962 |
-0.9887 |
-1.0951 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5628 |
1.7818 |
1.3478 |
1.3478 |
2.3713 |
2.3908 |
2.3908 |
| C2 |
1.5628 |
| 2.7588 |
2.3698 |
2.3698 |
1.3472 |
1.3428 |
1.3428 |
| Cl3 |
1.7818 |
2.7588 |
| 2.5731 |
2.5731 |
3.9483 |
3.0702 |
3.0702 |
| F4 |
1.3478 |
2.3698 |
2.5731 |
| 2.1889 |
2.7392 |
2.7771 |
3.5364 |
| F5 |
1.3478 |
2.3698 |
2.5731 |
2.1889 |
| 2.7392 |
3.5364 |
2.7771 |
| F6 |
2.3713 |
1.3472 |
3.9483 |
2.7392 |
2.7392 |
| 2.1872 |
2.1872 |
| F7 |
2.3908 |
1.3428 |
3.0702 |
2.7771 |
3.5364 |
2.1872 |
| 2.1902 |
| F8 |
2.3908 |
1.3428 |
3.0702 |
3.5364 |
2.7771 |
2.1872 |
2.1902 |
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Maximum atom distance is 3.9483Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.924 |
|
C1 |
C2 |
F7 |
110.505 |
|
C1 |
C2 |
F8 |
110.505 |
|
C2 |
C1 |
Cl3 |
110.975 |
|
C2 |
C1 |
F4 |
108.784 |
|
C2 |
C1 |
F5 |
108.784 |
|
Cl3 |
C1 |
F4 |
109.832 |
|
Cl3 |
C1 |
F5 |
109.832 |
|
F4 |
C1 |
F5 |
108.584 |
|
F6 |
C2 |
F7 |
108.795 |
|
F6 |
C2 |
F8 |
108.795 |
|
F7 |
C2 |
F8 |
109.277 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.