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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 SeF2 (Selenium difluoride)
1A1 C2V
1910171554
InChI=1S/F2Se/c1-3-2 INChIKey=YFFGQPRBGMOOJR-UHFFFAOYSA-N
B3LYP/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.0000 |
0.0000 |
0.4364 |
|
0.4364 |
0.0000 |
0.0000 |
| F2 |
0.0000 |
1.3101 |
-0.8243 |
|
-0.8243 |
0.0000 |
1.3101 |
| F3 |
0.0000 |
-1.3101 |
-0.8243 |
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-0.8243 |
0.0000 |
-1.3101 |
Atom - Atom Distances (Å)
| |
Se1 |
F2 |
F3 |
| Se1 |
| 1.8181 |
1.8181 |
| F2 |
1.8181 |
| 2.6201 |
| F3 |
1.8181 |
2.6201 |
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Maximum atom distance is 2.6201Å
between atoms F2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
|
F2 |
Se1 |
F3 |
92.202 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.