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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
B2PLYP=FULLultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0906 |
-0.6298 |
0.0000 |
| C2 |
-0.6261 |
0.7334 |
0.0000 |
| Cl3 |
1.8492 |
-0.4443 |
0.0000 |
| F4 |
-0.2970 |
-1.3090 |
1.0910 |
| F5 |
-0.2970 |
-1.3090 |
-1.0910 |
| F6 |
-1.9479 |
0.5238 |
0.0000 |
| F7 |
-0.2970 |
1.4321 |
1.0894 |
| F8 |
-0.2970 |
1.4321 |
-1.0894 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5401 |
1.7684 |
1.3423 |
1.3423 |
2.3422 |
2.3640 |
2.3640 |
| C2 |
1.5401 |
| 2.7412 |
2.3388 |
2.3388 |
1.3383 |
1.3354 |
1.3354 |
| Cl3 |
1.7684 |
2.7412 |
| 2.5582 |
2.5582 |
3.9186 |
3.0519 |
3.0519 |
| F4 |
1.3423 |
2.3388 |
2.5582 |
| 2.1820 |
2.6971 |
2.7411 |
3.5026 |
| F5 |
1.3423 |
2.3388 |
2.5582 |
2.1820 |
| 2.6971 |
3.5026 |
2.7411 |
| F6 |
2.3422 |
1.3383 |
3.9186 |
2.6971 |
2.6971 |
| 2.1765 |
2.1765 |
| F7 |
2.3640 |
1.3354 |
3.0519 |
2.7411 |
3.5026 |
2.1765 |
| 2.1789 |
| F8 |
2.3640 |
1.3354 |
3.0519 |
3.5026 |
2.7411 |
2.1765 |
2.1789 |
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Maximum atom distance is 3.9186Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.719 |
|
C1 |
C2 |
F7 |
110.392 |
|
C1 |
C2 |
F8 |
110.392 |
|
C2 |
C1 |
Cl3 |
111.711 |
|
C2 |
C1 |
F4 |
108.271 |
|
C2 |
C1 |
F5 |
108.271 |
|
Cl3 |
C1 |
F4 |
109.891 |
|
Cl3 |
C1 |
F5 |
109.891 |
|
F4 |
C1 |
F5 |
108.734 |
|
F6 |
C2 |
F7 |
108.986 |
|
F6 |
C2 |
F8 |
108.986 |
|
F7 |
C2 |
F8 |
109.333 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.