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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/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0986 |
-0.6262 |
0.0000 |
|
-0.4498 |
0.4467 |
0.0000 |
| C2 |
-0.6236 |
0.7298 |
0.0000 |
|
0.9344 |
-0.2197 |
0.0000 |
| Cl3 |
1.8436 |
-0.4420 |
0.0000 |
|
-1.7481 |
-0.7339 |
0.0000 |
| F4 |
-0.2967 |
-1.3066 |
1.0932 |
|
-0.5334 |
1.2291 |
1.0932 |
| F5 |
-0.2967 |
-1.3066 |
-1.0932 |
|
-0.5334 |
1.2291 |
-1.0932 |
| F6 |
-1.9454 |
0.5158 |
0.0000 |
|
1.8738 |
0.7346 |
0.0000 |
| F7 |
-0.2967 |
1.4316 |
1.0903 |
|
1.0860 |
-0.9789 |
1.0903 |
| F8 |
-0.2967 |
1.4316 |
-1.0903 |
|
1.0860 |
-0.9789 |
-1.0903 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5363 |
1.7548 |
1.3470 |
1.3470 |
2.3414 |
2.3621 |
2.3621 |
| C2 |
1.5363 |
| 2.7313 |
2.3342 |
2.3342 |
1.3391 |
1.3372 |
1.3372 |
| Cl3 |
1.7548 |
2.7313 |
| 2.5542 |
2.5542 |
3.9083 |
3.0464 |
3.0464 |
| F4 |
1.3470 |
2.3342 |
2.5542 |
| 2.1865 |
2.6897 |
2.7382 |
3.5022 |
| F5 |
1.3470 |
2.3342 |
2.5542 |
2.1865 |
| 2.6897 |
3.5022 |
2.7382 |
| F6 |
2.3414 |
1.3391 |
3.9083 |
2.6897 |
2.6897 |
| 2.1785 |
2.1785 |
| F7 |
2.3621 |
1.3372 |
3.0464 |
2.7382 |
3.5022 |
2.1785 |
| 2.1805 |
| F8 |
2.3621 |
1.3372 |
3.0464 |
3.5022 |
2.7382 |
2.1785 |
2.1805 |
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Maximum atom distance is 3.9083Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.843 |
|
C1 |
C2 |
F7 |
110.388 |
|
C1 |
C2 |
F8 |
110.388 |
|
C2 |
C1 |
Cl3 |
112.013 |
|
C2 |
C1 |
F4 |
107.932 |
|
C2 |
C1 |
F5 |
107.932 |
|
Cl3 |
C1 |
F4 |
110.174 |
|
Cl3 |
C1 |
F5 |
110.174 |
|
F4 |
C1 |
F5 |
108.509 |
|
F6 |
C2 |
F7 |
108.975 |
|
F6 |
C2 |
F8 |
108.975 |
|
F7 |
C2 |
F8 |
109.241 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.