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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 CF3CHF2 (pentafluoroethane)
1A' CS
1910171554
InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H INChIKey=GTLACDSXYULKMZ-UHFFFAOYSA-N
B3LYP/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1242 |
-0.6125 |
0.0000 |
|
-0.6249 |
0.0000 |
0.0077 |
| C2 |
-0.6111 |
0.7667 |
0.0000 |
|
0.8672 |
0.0000 |
-0.4573 |
| F3 |
1.4626 |
-0.4682 |
0.0000 |
|
-0.7329 |
0.0000 |
1.3495 |
| F4 |
-0.2371 |
-1.3183 |
1.0970 |
|
-1.2509 |
1.0970 |
-0.4790 |
| F5 |
-0.2371 |
-1.3183 |
-1.0970 |
|
-1.2509 |
-1.0970 |
-0.4790 |
| F6 |
-0.2371 |
1.4661 |
-1.1104 |
|
1.4846 |
-1.1104 |
0.0407 |
| F7 |
-0.2371 |
1.4661 |
1.1104 |
|
1.4846 |
1.1104 |
0.0407 |
| H8 |
-1.7062 |
0.6284 |
0.0000 |
|
0.9358 |
0.0000 |
-1.5590 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
F7 |
H8 |
| C1 |
|
1.5629 |
1.3461 |
1.3535 |
1.3535 |
2.3841 |
2.3841 |
2.2114 |
| C2 |
1.5629 |
| 2.4135 |
2.3854 |
2.3854 |
1.3645 |
1.3645 |
1.1038 |
| F3 |
1.3461 |
2.4135 |
| 2.1943 |
2.1943 |
2.8041 |
2.8041 |
3.3532 |
| F4 |
1.3535 |
2.3854 |
2.1943 |
| 2.1940 |
3.5532 |
2.7844 |
2.6742 |
| F5 |
1.3535 |
2.3854 |
2.1943 |
2.1940 |
| 2.7844 |
3.5532 |
2.6742 |
| F6 |
2.3841 |
1.3645 |
2.8041 |
3.5532 |
2.7844 |
| 2.2208 |
2.0231 |
| F7 |
2.3841 |
1.3645 |
2.8041 |
2.7844 |
3.5532 |
2.2208 |
| 2.0231 |
| H8 |
2.2114 |
1.1038 |
3.3532 |
2.6742 |
2.6742 |
2.0231 |
2.0231 |
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Maximum atom distance is 3.5532Å
between atoms F4 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.866 |
|
C1 |
C2 |
F7 |
108.866 |
|
C2 |
C1 |
F3 |
111.908 |
|
C2 |
C1 |
F4 |
109.544 |
|
C2 |
C1 |
F5 |
109.544 |
|
F3 |
C1 |
F4 |
108.742 |
|
F3 |
C1 |
F5 |
108.742 |
|
F4 |
C1 |
F5 |
108.285 |
|
F6 |
C2 |
F7 |
108.928 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.867 |
|
F6 |
C2 |
H8 |
109.640 |
|
F7 |
C2 |
H8 |
109.640 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.