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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 C2F6 (hexafluoroethane)
1A1g D3D
1910171554
InChI=1S/C2F6/c3-1(4,5)2(6,7)8 INChIKey=WMIYKQLTONQJES-UHFFFAOYSA-N
MP2/6-31+G**
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7705 |
|
0.0000 |
-0.7705 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7705 |
|
0.0000 |
0.7705 |
-0.0000 |
| F3 |
0.0000 |
1.2641 |
1.2249 |
|
1.2641 |
-1.2249 |
0.0000 |
| F4 |
-1.0948 |
-0.6321 |
1.2249 |
|
-0.6321 |
-1.2249 |
1.0948 |
| F5 |
1.0948 |
-0.6321 |
1.2249 |
|
-0.6321 |
-1.2249 |
-1.0948 |
| F6 |
0.0000 |
-1.2641 |
-1.2249 |
|
-1.2641 |
1.2249 |
-0.0000 |
| F7 |
-1.0948 |
0.6321 |
-1.2249 |
|
0.6321 |
1.2249 |
1.0948 |
| F8 |
1.0948 |
0.6321 |
-1.2249 |
|
0.6321 |
1.2249 |
-1.0948 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5411 |
1.3433 |
1.3433 |
1.3433 |
2.3621 |
2.3621 |
2.3621 |
| C2 |
1.5411 |
| 2.3621 |
2.3621 |
2.3621 |
1.3433 |
1.3433 |
1.3433 |
| F3 |
1.3433 |
2.3621 |
| 2.1895 |
2.1895 |
3.5204 |
2.7567 |
2.7567 |
| F4 |
1.3433 |
2.3621 |
2.1895 |
| 2.1895 |
2.7567 |
2.7567 |
3.5204 |
| F5 |
1.3433 |
2.3621 |
2.1895 |
2.1895 |
| 2.7567 |
3.5204 |
2.7567 |
| F6 |
2.3621 |
1.3433 |
3.5204 |
2.7567 |
2.7567 |
| 2.1895 |
2.1895 |
| F7 |
2.3621 |
1.3433 |
2.7567 |
2.7567 |
3.5204 |
2.1895 |
| 2.1895 |
| F8 |
2.3621 |
1.3433 |
2.7567 |
3.5204 |
2.7567 |
2.1895 |
2.1895 |
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Maximum atom distance is 3.5204Å
between atoms F3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.768 |
|
C1 |
C2 |
F7 |
109.768 |
|
C1 |
C2 |
F8 |
109.768 |
|
C2 |
C1 |
F3 |
109.768 |
|
C2 |
C1 |
F4 |
109.768 |
|
C2 |
C1 |
F5 |
109.768 |
|
F3 |
C1 |
F4 |
109.173 |
|
F3 |
C1 |
F5 |
109.173 |
|
F4 |
C1 |
F5 |
109.173 |
|
F6 |
C2 |
F7 |
109.173 |
|
F6 |
C2 |
F8 |
109.173 |
|
F7 |
C2 |
F8 |
109.173 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.