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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
HF/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0963 |
-0.6320 |
0.0000 |
|
-0.4586 |
0.4453 |
0.0000 |
| C2 |
-0.6371 |
0.7371 |
0.0000 |
|
0.9531 |
-0.2022 |
0.0000 |
| Cl3 |
1.8874 |
-0.4588 |
0.0000 |
|
-1.7810 |
-0.7751 |
0.0000 |
| F4 |
-0.3053 |
-1.3314 |
1.1066 |
|
-0.5614 |
1.2453 |
1.1066 |
| F5 |
-0.3053 |
-1.3314 |
-1.1066 |
|
-0.5614 |
1.2453 |
-1.1066 |
| F6 |
-1.9832 |
0.5460 |
0.0000 |
|
1.9100 |
0.7635 |
0.0000 |
| F7 |
-0.3053 |
1.4567 |
1.1039 |
|
1.1236 |
-0.9761 |
1.1039 |
| F8 |
-0.3053 |
1.4567 |
-1.1039 |
|
1.1236 |
-0.9761 |
-1.1039 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5531 |
1.7995 |
1.3694 |
1.3694 |
2.3899 |
2.3963 |
2.3963 |
| C2 |
1.5531 |
| 2.7934 |
2.3693 |
2.3693 |
1.3596 |
1.3589 |
1.3589 |
| Cl3 |
1.7995 |
2.7934 |
| 2.6066 |
2.6066 |
3.9989 |
3.1138 |
3.1138 |
| F4 |
1.3694 |
2.3693 |
2.6066 |
| 2.2132 |
2.7504 |
2.7881 |
3.5581 |
| F5 |
1.3694 |
2.3693 |
2.6066 |
2.2132 |
| 2.7504 |
3.5581 |
2.7881 |
| F6 |
2.3899 |
1.3596 |
3.9989 |
2.7504 |
2.7504 |
| 2.2053 |
2.2053 |
| F7 |
2.3963 |
1.3589 |
3.1138 |
2.7881 |
3.5581 |
2.2053 |
| 2.2078 |
| F8 |
2.3963 |
1.3589 |
3.1138 |
3.5581 |
2.7881 |
2.2053 |
2.2078 |
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Maximum atom distance is 3.9989Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
110.098 |
|
C1 |
C2 |
F7 |
110.579 |
|
C1 |
C2 |
F8 |
110.579 |
|
C2 |
C1 |
Cl3 |
112.655 |
|
C2 |
C1 |
F4 |
108.166 |
|
C2 |
C1 |
F5 |
108.166 |
|
Cl3 |
C1 |
F4 |
109.942 |
|
Cl3 |
C1 |
F5 |
109.942 |
|
F4 |
C1 |
F5 |
107.827 |
|
F6 |
C2 |
F7 |
108.433 |
|
F6 |
C2 |
F8 |
108.433 |
|
F7 |
C2 |
F8 |
108.654 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.