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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
mPW1PW91/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0943 |
-0.6347 |
0.0000 |
|
-0.4516 |
0.4558 |
0.0000 |
C2 |
-0.6249 |
0.7409 |
0.0000 |
|
0.9422 |
-0.2274 |
0.0000 |
Cl3 |
1.8419 |
-0.4567 |
0.0000 |
|
-1.7550 |
-0.7220 |
0.0000 |
F4 |
-0.2955 |
-1.3140 |
1.0854 |
|
-0.5395 |
1.2340 |
1.0854 |
F5 |
-0.2955 |
-1.3140 |
-1.0854 |
|
-0.5395 |
1.2340 |
-1.0854 |
F6 |
-1.9436 |
0.5432 |
0.0000 |
|
1.8882 |
0.7124 |
0.0000 |
F7 |
-0.2955 |
1.4383 |
1.0852 |
|
1.0894 |
-0.9845 |
1.0852 |
F8 |
-0.2955 |
1.4383 |
-1.0852 |
|
1.0894 |
-0.9845 |
-1.0852 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
C1 |
|
1.5522 |
1.7566 |
1.3385 |
1.3385 |
2.3538 |
2.3721 |
2.3721 |
C2 |
1.5522 |
| 2.7421 |
2.3471 |
2.3471 |
1.3335 |
1.3313 |
1.3313 |
Cl3 |
1.7566 |
2.7421 |
| 2.5459 |
2.5459 |
3.9153 |
3.0556 |
3.0556 |
F4 |
1.3385 |
2.3471 |
2.5459 |
| 2.1708 |
2.7099 |
2.7523 |
3.5052 |
F5 |
1.3385 |
2.3471 |
2.5459 |
2.1708 |
| 2.7099 |
3.5052 |
2.7523 |
F6 |
2.3538 |
1.3335 |
3.9153 |
2.7099 |
2.7099 |
| 2.1668 |
2.1668 |
F7 |
2.3721 |
1.3313 |
3.0556 |
2.7523 |
3.5052 |
2.1668 |
| 2.1703 |
F8 |
2.3721 |
1.3313 |
3.0556 |
3.5052 |
2.7523 |
2.1668 |
2.1703 |
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Maximum atom distance is 3.9153Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F6 |
109.077 |
|
C1 |
C2 |
F7 |
110.461 |
C1 |
C2 |
F8 |
110.461 |
|
C2 |
C1 |
Cl3 |
111.785 |
C2 |
C1 |
F4 |
108.351 |
|
C2 |
C1 |
F5 |
108.351 |
Cl3 |
C1 |
F4 |
109.946 |
|
Cl3 |
C1 |
F5 |
109.946 |
F4 |
C1 |
F5 |
108.377 |
|
F6 |
C2 |
F7 |
108.805 |
F6 |
C2 |
F8 |
108.805 |
|
F7 |
C2 |
F8 |
109.192 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.