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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
QCISD/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0898 |
-0.6348 |
0.0000 |
|
-0.4466 |
0.4599 |
0.0000 |
| C2 |
-0.6238 |
0.7356 |
0.0000 |
|
0.9375 |
-0.2267 |
0.0000 |
| Cl3 |
1.8373 |
-0.4440 |
0.0000 |
|
-1.7460 |
-0.7239 |
0.0000 |
| F4 |
-0.2949 |
-1.3101 |
1.0807 |
|
-0.5338 |
1.2322 |
1.0807 |
| F5 |
-0.2949 |
-1.3101 |
-1.0807 |
|
-0.5338 |
1.2322 |
-1.0807 |
| F6 |
-1.9349 |
0.5381 |
0.0000 |
|
1.8803 |
0.7055 |
0.0000 |
| F7 |
-0.2949 |
1.4269 |
1.0793 |
|
1.0791 |
-0.9790 |
1.0793 |
| F8 |
-0.2949 |
1.4269 |
-1.0793 |
|
1.0791 |
-0.9790 |
-1.0793 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5451 |
1.7578 |
1.3312 |
1.3312 |
2.3399 |
2.3587 |
2.3587 |
| C2 |
1.5451 |
| 2.7292 |
2.3370 |
2.3370 |
1.3259 |
1.3232 |
1.3232 |
| Cl3 |
1.7578 |
2.7292 |
| 2.5424 |
2.5424 |
3.8979 |
3.0350 |
3.0350 |
| F4 |
1.3312 |
2.3370 |
2.5424 |
| 2.1614 |
2.6970 |
2.7370 |
3.4867 |
| F5 |
1.3312 |
2.3370 |
2.5424 |
2.1614 |
| 2.6970 |
3.4867 |
2.7370 |
| F6 |
2.3399 |
1.3259 |
3.8979 |
2.6970 |
2.6970 |
| 2.1551 |
2.1551 |
| F7 |
2.3587 |
1.3232 |
3.0350 |
2.7370 |
3.4867 |
2.1551 |
| 2.1587 |
| F8 |
2.3587 |
1.3232 |
3.0350 |
3.4867 |
2.7370 |
2.1551 |
2.1587 |
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Maximum atom distance is 3.8979Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.938 |
|
C1 |
C2 |
F7 |
110.395 |
|
C1 |
C2 |
F8 |
110.395 |
|
C2 |
C1 |
Cl3 |
111.278 |
|
C2 |
C1 |
F4 |
108.453 |
|
C2 |
C1 |
F5 |
108.453 |
|
Cl3 |
C1 |
F4 |
110.017 |
|
Cl3 |
C1 |
F5 |
110.017 |
|
F4 |
C1 |
F5 |
108.555 |
|
F6 |
C2 |
F7 |
108.886 |
|
F6 |
C2 |
F8 |
108.886 |
|
F7 |
C2 |
F8 |
109.308 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.