|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for SeF6 (Selenium hexafluoride)
1A1G OH
1910171554
InChI=1S/F6Se/c1-7(2,3,4,5)6 INChIKey=LMDVZDMBPZVAIV-UHFFFAOYSA-N
B2PLYP=FULL/cc-pVTZ
Point group is Oh
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
| F2 |
0.0000 |
0.0000 |
1.6938 |
|
1.6938 |
0.0000 |
0.0000 |
| F3 |
0.0000 |
1.6938 |
0.0000 |
|
0.0000 |
1.6938 |
0.0000 |
| F4 |
1.6938 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
1.6938 |
| F5 |
0.0000 |
-1.6938 |
0.0000 |
|
0.0000 |
-1.6938 |
0.0000 |
| F6 |
-1.6938 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
-1.6938 |
| F7 |
0.0000 |
0.0000 |
-1.6938 |
|
-1.6938 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
Se1 |
F2 |
F3 |
F4 |
F5 |
F6 |
F7 |
| Se1 |
| 1.6938 |
1.6938 |
1.6938 |
1.6938 |
1.6938 |
1.6938 |
| F2 |
1.6938 |
| 2.3953 |
2.3953 |
2.3953 |
2.3953 |
3.3875 |
| F3 |
1.6938 |
2.3953 |
| 2.3953 |
3.3875 |
2.3953 |
2.3953 |
| F4 |
1.6938 |
2.3953 |
2.3953 |
| 2.3953 |
3.3875 |
2.3953 |
| F5 |
1.6938 |
2.3953 |
3.3875 |
2.3953 |
| 2.3953 |
2.3953 |
| F6 |
1.6938 |
2.3953 |
2.3953 |
3.3875 |
2.3953 |
| 2.3953 |
| F7 |
1.6938 |
3.3875 |
2.3953 |
2.3953 |
2.3953 |
2.3953 |
|
Maximum atom distance is 3.3875Å
between atoms F2 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
Se1 |
F3 |
90.000 |
|
F2 |
Se1 |
F4 |
90.000 |
|
F2 |
Se1 |
F5 |
90.000 |
|
F2 |
Se1 |
F6 |
90.000 |
|
F2 |
Se1 |
F7 |
180.000 |
|
F3 |
Se1 |
F4 |
90.000 |
|
F3 |
Se1 |
F5 |
180.000 |
|
F3 |
Se1 |
F6 |
90.000 |
|
F3 |
Se1 |
F7 |
90.000 |
|
F4 |
Se1 |
F5 |
90.000 |
|
F4 |
Se1 |
F6 |
180.000 |
|
F4 |
Se1 |
F7 |
90.000 |
|
F5 |
Se1 |
F6 |
90.000 |
|
F5 |
Se1 |
F7 |
90.000 |
|
F6 |
Se1 |
F7 |
90.000 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.