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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 GaF3 (Gallium trifluoride)
1A1' D3H
1910171554
InChI=1S/3FH.Ga/h3*1H;/q;;;+3/p-3 INChIKey=WXXZSFJVAMRMPV-UHFFFAOYSA-K
B3LYPultrafine/6-31G*
Point group is D3h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Ga1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
F2 |
0.0000 |
1.7365 |
0.0000 |
|
1.5310 |
0.8194 |
0.0000 |
F3 |
1.5038 |
-0.8682 |
0.0000 |
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-1.4751 |
0.9162 |
0.0000 |
F4 |
-1.5038 |
-0.8682 |
0.0000 |
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-0.0559 |
-1.7356 |
0.0000 |
Atom - Atom Distances (Å)
|
Ga1 |
F2 |
F3 |
F4 |
Ga1 |
| 1.7365 |
1.7365 |
1.7365 |
F2 |
1.7365 |
| 3.0077 |
3.0077 |
F3 |
1.7365 |
3.0077 |
| 3.0077 |
F4 |
1.7365 |
3.0077 |
3.0077 |
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Maximum atom distance is 3.0077Å
between atoms F2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Ga1 |
F3 |
120.000 |
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F2 |
Ga1 |
F4 |
120.000 |
F3 |
Ga1 |
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.