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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 ScF3 (Scandium trifluoride)
1A1' D3H
1910171554
InChI=1S/3FH.Sc/h3*1H;/q;;;+3/p-3 INChIKey=OEKDNFRQVZLFBZ-UHFFFAOYSA-K
CID/6-31G*
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Sc1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
| F2 |
0.0000 |
1.8429 |
0.0000 |
|
1.8429 |
0.0000 |
0.0000 |
| F3 |
1.5960 |
-0.9214 |
0.0000 |
|
-0.9214 |
1.5960 |
0.0000 |
| F4 |
-1.5960 |
-0.9214 |
0.0000 |
|
-0.9214 |
-1.5960 |
0.0000 |
Atom - Atom Distances (Å)
| |
Sc1 |
F2 |
F3 |
F4 |
| Sc1 |
| 1.8429 |
1.8429 |
1.8429 |
| F2 |
1.8429 |
| 3.1919 |
3.1919 |
| F3 |
1.8429 |
3.1919 |
| 3.1920 |
| F4 |
1.8429 |
3.1919 |
3.1920 |
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Maximum atom distance is 3.1920Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
Sc1 |
F3 |
120.000 |
|
F2 |
Sc1 |
F4 |
120.000 |
|
F3 |
Sc1 |
F4 |
120.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.