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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
B1B95/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0959 |
-0.6333 |
0.0000 |
|
-0.4510 |
0.4548 |
0.0000 |
| C2 |
-0.6237 |
0.7380 |
0.0000 |
|
0.9389 |
-0.2280 |
0.0000 |
| Cl3 |
1.8379 |
-0.4523 |
0.0000 |
|
-1.7509 |
-0.7189 |
0.0000 |
| F4 |
-0.2950 |
-1.3111 |
1.0840 |
|
-0.5352 |
1.2327 |
1.0840 |
| F5 |
-0.2950 |
-1.3111 |
-1.0840 |
|
-0.5352 |
1.2327 |
-1.0840 |
| F6 |
-1.9398 |
0.5377 |
0.0000 |
|
1.8835 |
0.7101 |
0.0000 |
| F7 |
-0.2950 |
1.4345 |
1.0837 |
|
1.0844 |
-0.9844 |
1.0837 |
| F8 |
-0.2950 |
1.4345 |
-1.0837 |
|
1.0844 |
-0.9844 |
-1.0837 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5486 |
1.7514 |
1.3369 |
1.3369 |
2.3484 |
2.3671 |
2.3671 |
| C2 |
1.5486 |
| 2.7343 |
2.3413 |
2.3413 |
1.3313 |
1.3296 |
1.3296 |
| Cl3 |
1.7514 |
2.7343 |
| 2.5420 |
2.5420 |
3.9053 |
3.0469 |
3.0469 |
| F4 |
1.3369 |
2.3413 |
2.5420 |
| 2.1680 |
2.7015 |
2.7456 |
3.4982 |
| F5 |
1.3369 |
2.3413 |
2.5420 |
2.1680 |
| 2.7015 |
3.4982 |
2.7456 |
| F6 |
2.3484 |
1.3313 |
3.9053 |
2.7015 |
2.7015 |
| 2.1643 |
2.1643 |
| F7 |
2.3671 |
1.3296 |
3.0469 |
2.7456 |
3.4982 |
2.1643 |
| 2.1675 |
| F8 |
2.3671 |
1.3296 |
3.0469 |
3.4982 |
2.7456 |
2.1643 |
2.1675 |
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Maximum atom distance is 3.9053Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.033 |
|
C1 |
C2 |
F7 |
110.429 |
|
C1 |
C2 |
F8 |
110.429 |
|
C2 |
C1 |
Cl3 |
111.756 |
|
C2 |
C1 |
F4 |
108.246 |
|
C2 |
C1 |
F5 |
108.246 |
|
Cl3 |
C1 |
F4 |
110.071 |
|
Cl3 |
C1 |
F5 |
110.071 |
|
F4 |
C1 |
F5 |
108.359 |
|
F6 |
C2 |
F7 |
108.860 |
|
F6 |
C2 |
F8 |
108.860 |
|
F7 |
C2 |
F8 |
109.196 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.