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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
MP2/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0572 |
-0.7066 |
0.0000 |
|
-0.4593 |
0.5400 |
0.0000 |
| C2 |
-0.6660 |
0.7842 |
0.0000 |
|
0.9987 |
-0.2473 |
0.0000 |
| Cl3 |
1.9176 |
-0.4251 |
0.0000 |
|
-1.8046 |
-0.7755 |
0.0000 |
| F4 |
-0.2927 |
-1.4252 |
1.1241 |
|
-0.5952 |
1.3277 |
1.1241 |
| F5 |
-0.2927 |
-1.4252 |
-1.1241 |
|
-0.5952 |
1.3277 |
-1.1241 |
| F6 |
-2.0456 |
0.6179 |
0.0000 |
|
2.0211 |
0.6938 |
0.0000 |
| F7 |
-0.2927 |
1.4919 |
1.1314 |
|
1.1092 |
-1.0397 |
1.1314 |
| F8 |
-0.2927 |
1.4919 |
-1.1314 |
|
1.1092 |
-1.0397 |
-1.1314 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
| 1.6570 |
1.8816 |
1.3793 |
1.3793 |
2.4851 |
2.4972 |
2.4972 |
| C2 |
1.6570 |
| 2.8526 |
2.5069 |
2.5069 |
1.3896 |
1.3857 |
1.3857 |
| Cl3 |
1.8816 |
2.8526 |
| 2.6738 |
2.6738 |
4.0981 |
3.1369 |
3.1369 |
| F4 |
1.3793 |
2.5069 |
2.6738 |
| 2.2482 |
2.9173 |
2.9172 |
3.6874 |
| F5 |
1.3793 |
2.5069 |
2.6738 |
2.2482 |
| 2.9173 |
3.6874 |
2.9172 |
| F6 |
2.4851 |
1.3896 |
4.0981 |
2.9173 |
2.9173 |
| 2.2620 |
2.2620 |
| F7 |
2.4972 |
1.3857 |
3.1369 |
2.9172 |
3.6874 |
2.2620 |
| 2.2628 |
| F8 |
2.4972 |
1.3857 |
3.1369 |
3.6874 |
2.9172 |
2.2620 |
2.2628 |
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Maximum atom distance is 4.0981Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.000 |
|
C1 |
C2 |
F7 |
109.994 |
|
C1 |
C2 |
F8 |
109.994 |
|
C2 |
C1 |
Cl3 |
107.272 |
|
C2 |
C1 |
F4 |
110.982 |
|
C2 |
C1 |
F5 |
110.982 |
|
Cl3 |
C1 |
F4 |
109.194 |
|
Cl3 |
C1 |
F5 |
109.194 |
|
F4 |
C1 |
F5 |
109.171 |
|
F6 |
C2 |
F7 |
109.183 |
|
F6 |
C2 |
F8 |
109.183 |
|
F7 |
C2 |
F8 |
109.466 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.