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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-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0898 |
-0.6343 |
0.0000 |
|
-0.4482 |
0.4577 |
0.0000 |
| C2 |
-0.6265 |
0.7358 |
0.0000 |
|
0.9407 |
-0.2215 |
0.0000 |
| Cl3 |
1.8487 |
-0.4424 |
0.0000 |
|
-1.7513 |
-0.7390 |
0.0000 |
| F4 |
-0.2970 |
-1.3145 |
1.0893 |
|
-0.5396 |
1.2348 |
1.0893 |
| F5 |
-0.2970 |
-1.3145 |
-1.0893 |
|
-0.5396 |
1.2348 |
-1.0893 |
| F6 |
-1.9462 |
0.5323 |
0.0000 |
|
1.8831 |
0.7244 |
0.0000 |
| F7 |
-0.2970 |
1.4323 |
1.0870 |
|
1.0879 |
-0.9778 |
1.0870 |
| F8 |
-0.2970 |
1.4323 |
-1.0870 |
|
1.0879 |
-0.9778 |
-1.0870 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5461 |
1.7693 |
1.3412 |
1.3412 |
2.3465 |
2.3669 |
2.3669 |
| C2 |
1.5461 |
| 2.7413 |
2.3449 |
2.3449 |
1.3352 |
1.3324 |
1.3324 |
| Cl3 |
1.7693 |
2.7413 |
| 2.5594 |
2.5594 |
3.9180 |
3.0496 |
3.0496 |
| F4 |
1.3412 |
2.3449 |
2.5594 |
| 2.1785 |
2.7050 |
2.7468 |
3.5044 |
| F5 |
1.3412 |
2.3449 |
2.5594 |
2.1785 |
| 2.7050 |
3.5044 |
2.7468 |
| F6 |
2.3465 |
1.3352 |
3.9180 |
2.7050 |
2.7050 |
| 2.1706 |
2.1706 |
| F7 |
2.3669 |
1.3324 |
3.0496 |
2.7468 |
3.5044 |
2.1706 |
| 2.1740 |
| F8 |
2.3669 |
1.3324 |
3.0496 |
3.5044 |
2.7468 |
2.1706 |
2.1740 |
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Maximum atom distance is 3.9180Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.836 |
|
C1 |
C2 |
F7 |
110.405 |
|
C1 |
C2 |
F8 |
110.405 |
|
C2 |
C1 |
Cl3 |
111.376 |
|
C2 |
C1 |
F4 |
108.408 |
|
C2 |
C1 |
F5 |
108.408 |
|
Cl3 |
C1 |
F4 |
109.981 |
|
Cl3 |
C1 |
F5 |
109.981 |
|
F4 |
C1 |
F5 |
108.618 |
|
F6 |
C2 |
F7 |
108.913 |
|
F6 |
C2 |
F8 |
108.913 |
|
F7 |
C2 |
F8 |
109.336 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.