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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for AsF3 (Arsenic trifluoride)
1A1 C3V
1910171554
InChI=1S/AsF3/c2-1(3)4 INChIKey=JCMGUODNZMETBM-UHFFFAOYSA-N
BLYP/6-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| As1 |
0.0000 |
0.0000 |
0.3963 |
|
0.0000 |
-0.0000 |
0.3963 |
| F2 |
0.0000 |
1.5230 |
-0.4844 |
|
0.0000 |
1.5230 |
-0.4844 |
| F3 |
1.3189 |
-0.7615 |
-0.4844 |
|
1.3189 |
-0.7615 |
-0.4844 |
| F4 |
-1.3189 |
-0.7615 |
-0.4844 |
|
-1.3189 |
-0.7615 |
-0.4844 |
Atom - Atom Distances (Å)
| |
As1 |
F2 |
F3 |
F4 |
| As1 |
| 1.7593 |
1.7593 |
1.7593 |
| F2 |
1.7593 |
| 2.6378 |
2.6378 |
| F3 |
1.7593 |
2.6378 |
| 2.6378 |
| F4 |
1.7593 |
2.6378 |
2.6378 |
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Maximum atom distance is 2.6378Å
between atoms F2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
As1 |
F3 |
97.125 |
|
F2 |
As1 |
F4 |
97.125 |
|
F3 |
As1 |
F4 |
97.125 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.