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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
B3PW91/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0824 |
-0.6395 |
0.0000 |
|
-0.4303 |
0.4802 |
0.0000 |
| C2 |
-0.6268 |
0.7402 |
0.0000 |
|
0.9359 |
-0.2546 |
0.0000 |
| Cl3 |
1.8432 |
-0.4445 |
0.0000 |
|
-1.7706 |
-0.6784 |
0.0000 |
| F4 |
-0.2948 |
-1.3118 |
1.0810 |
|
-0.5005 |
1.2478 |
1.0810 |
| F5 |
-0.2948 |
-1.3118 |
-1.0810 |
|
-0.5005 |
1.2478 |
-1.0810 |
| F6 |
-1.9395 |
0.5402 |
0.0000 |
|
1.9041 |
0.6541 |
0.0000 |
| F7 |
-0.2948 |
1.4279 |
1.0810 |
|
1.0522 |
-1.0094 |
1.0810 |
| F8 |
-0.2948 |
1.4279 |
-1.0810 |
|
1.0522 |
-1.0094 |
-1.0810 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5513 |
1.7716 |
1.3277 |
1.3277 |
2.3409 |
2.3633 |
2.3633 |
| C2 |
1.5513 |
| 2.7394 |
2.3429 |
2.3429 |
1.3278 |
1.3235 |
1.3235 |
| Cl3 |
1.7716 |
2.7394 |
| 2.5479 |
2.5479 |
3.9088 |
3.0407 |
3.0407 |
| F4 |
1.3277 |
2.3429 |
2.5479 |
| 2.1619 |
2.7024 |
2.7397 |
3.4900 |
| F5 |
1.3277 |
2.3429 |
2.5479 |
2.1619 |
| 2.7024 |
3.4900 |
2.7397 |
| F6 |
2.3409 |
1.3278 |
3.9088 |
2.7024 |
2.7024 |
| 2.1591 |
2.1591 |
| F7 |
2.3633 |
1.3235 |
3.0407 |
2.7397 |
3.4900 |
2.1591 |
| 2.1620 |
| F8 |
2.3633 |
1.3235 |
3.0407 |
3.4900 |
2.7397 |
2.1591 |
2.1620 |
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Maximum atom distance is 3.9088Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.539 |
|
C1 |
C2 |
F7 |
110.332 |
|
C1 |
C2 |
F8 |
110.332 |
|
C2 |
C1 |
Cl3 |
110.884 |
|
C2 |
C1 |
F4 |
108.689 |
|
C2 |
C1 |
F5 |
108.689 |
|
Cl3 |
C1 |
F4 |
109.763 |
|
Cl3 |
C1 |
F5 |
109.763 |
|
F4 |
C1 |
F5 |
109.014 |
|
F6 |
C2 |
F7 |
109.041 |
|
F6 |
C2 |
F8 |
109.041 |
|
F7 |
C2 |
F8 |
109.524 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.