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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
M06-2X/TZVP
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 |
1.7319 |
0.0000 |
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1.4341 |
0.9709 |
0.0000 |
F3 |
1.4999 |
-0.8659 |
0.0000 |
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-1.5579 |
0.7565 |
0.0000 |
F4 |
-1.4999 |
-0.8659 |
0.0000 |
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0.1238 |
-1.7275 |
0.0000 |
Atom - Atom Distances (Å)
|
Ga1 |
F2 |
F3 |
F4 |
Ga1 |
| 1.7319 |
1.7319 |
1.7319 |
F2 |
1.7319 |
| 2.9997 |
2.9997 |
F3 |
1.7319 |
2.9997 |
| 2.9997 |
F4 |
1.7319 |
2.9997 |
2.9997 |
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Maximum atom distance is 2.9997Å
between atoms F2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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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.