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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
CCSD(T)=FULL/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1211 |
-0.6045 |
0.0000 |
|
-0.6165 |
0.0000 |
0.0072 |
| C2 |
-0.6029 |
0.7526 |
0.0000 |
|
0.8511 |
0.0000 |
-0.4532 |
| F3 |
1.4429 |
-0.4542 |
0.0000 |
|
-0.7133 |
0.0000 |
1.3340 |
| F4 |
-0.2336 |
-1.3007 |
1.0847 |
|
-1.2351 |
1.0847 |
-0.4702 |
| F5 |
-0.2336 |
-1.3007 |
-1.0847 |
|
-1.2351 |
-1.0847 |
-0.4702 |
| F6 |
-0.2336 |
1.4445 |
-1.0984 |
|
1.4628 |
-1.0984 |
0.0376 |
| F7 |
-0.2336 |
1.4445 |
1.0984 |
|
1.4628 |
1.0984 |
0.0376 |
| H8 |
-1.6852 |
0.6116 |
0.0000 |
|
0.9127 |
0.0000 |
-1.5430 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
F7 |
H8 |
| C1 |
|
1.5381 |
1.3303 |
1.3369 |
1.3369 |
2.3518 |
2.3518 |
2.1775 |
| C2 |
1.5381 |
| 2.3751 |
2.3514 |
2.3514 |
1.3497 |
1.3497 |
1.0915 |
| F3 |
1.3303 |
2.3751 |
| 2.1689 |
2.1689 |
2.7608 |
2.7608 |
3.3047 |
| F4 |
1.3369 |
2.3514 |
2.1689 |
| 2.1695 |
3.5075 |
2.7453 |
2.6345 |
| F5 |
1.3369 |
2.3514 |
2.1689 |
2.1695 |
| 2.7453 |
3.5075 |
2.6345 |
| F6 |
2.3518 |
1.3497 |
2.7608 |
3.5075 |
2.7453 |
| 2.1968 |
2.0018 |
| F7 |
2.3518 |
1.3497 |
2.7608 |
2.7453 |
3.5075 |
2.1968 |
| 2.0018 |
| H8 |
2.1775 |
1.0915 |
3.3047 |
2.6345 |
2.6345 |
2.0018 |
2.0018 |
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Maximum atom distance is 3.5075Å
between atoms F4 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.880 |
|
C1 |
C2 |
F7 |
108.880 |
|
C2 |
C1 |
F3 |
111.589 |
|
C2 |
C1 |
F4 |
109.548 |
|
C2 |
C1 |
F5 |
109.548 |
|
F3 |
C1 |
F4 |
108.814 |
|
F3 |
C1 |
F5 |
108.814 |
|
F4 |
C1 |
F5 |
108.469 |
|
F6 |
C2 |
F7 |
108.942 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.656 |
|
F6 |
C2 |
H8 |
109.725 |
|
F7 |
C2 |
H8 |
109.725 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.