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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
wB97X-D/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0895 |
-0.6392 |
0.0000 |
|
-0.4530 |
0.4598 |
0.0000 |
| C2 |
-0.6273 |
0.7502 |
0.0000 |
|
0.9509 |
-0.2282 |
0.0000 |
| Cl3 |
1.8466 |
-0.4689 |
0.0000 |
|
-1.7620 |
-0.7246 |
0.0000 |
| F4 |
-0.2961 |
-1.3170 |
1.0856 |
|
-0.5476 |
1.2339 |
1.0856 |
| F5 |
-0.2961 |
-1.3170 |
-1.0856 |
|
-0.5476 |
1.2339 |
-1.0856 |
| F6 |
-1.9449 |
0.5545 |
0.0000 |
|
1.8920 |
0.7145 |
0.0000 |
| F7 |
-0.2961 |
1.4457 |
1.0845 |
|
1.0997 |
-0.9840 |
1.0845 |
| F8 |
-0.2961 |
1.4457 |
-1.0845 |
|
1.0997 |
-0.9840 |
-1.0845 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5635 |
1.7653 |
1.3367 |
1.3367 |
2.3588 |
2.3815 |
2.3815 |
| C2 |
1.5635 |
| 2.7580 |
2.3583 |
2.3583 |
1.3321 |
1.3302 |
1.3302 |
| Cl3 |
1.7653 |
2.7580 |
| 2.5474 |
2.5474 |
3.9272 |
3.0713 |
3.0713 |
| F4 |
1.3367 |
2.3583 |
2.5474 |
| 2.1713 |
2.7202 |
2.7627 |
3.5131 |
| F5 |
1.3367 |
2.3583 |
2.5474 |
2.1713 |
| 2.7202 |
3.5131 |
2.7627 |
| F6 |
2.3588 |
1.3321 |
3.9272 |
2.7202 |
2.7202 |
| 2.1654 |
2.1654 |
| F7 |
2.3815 |
1.3302 |
3.0713 |
2.7627 |
3.5131 |
2.1654 |
| 2.1691 |
| F8 |
2.3815 |
1.3302 |
3.0713 |
3.5131 |
2.7627 |
2.1654 |
2.1691 |
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Maximum atom distance is 3.9272Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.840 |
|
C1 |
C2 |
F7 |
110.516 |
|
C1 |
C2 |
F8 |
110.516 |
|
C2 |
C1 |
Cl3 |
111.753 |
|
C2 |
C1 |
F4 |
108.563 |
|
C2 |
C1 |
F5 |
108.563 |
|
Cl3 |
C1 |
F4 |
109.639 |
|
Cl3 |
C1 |
F5 |
109.639 |
|
F4 |
C1 |
F5 |
108.621 |
|
F6 |
C2 |
F7 |
108.849 |
|
F6 |
C2 |
F8 |
108.849 |
|
F7 |
C2 |
F8 |
109.233 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.