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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 BF3+ (boron trifluoride cation)
1A' D3H
1910171554
InChI=1S/BF3/c2-1(3)4 INChIKey=WTEOIRVLGSZEPR-UHFFFAOYSA-N
QCISD(T)/aug-cc-pVTZ
Point group is D3h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
F2 |
0.0000 |
1.3159 |
0.0000 |
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-0.3377 |
1.2718 |
0.0000 |
F3 |
1.1396 |
-0.6579 |
0.0000 |
|
1.2703 |
-0.3434 |
0.0000 |
F4 |
-1.1396 |
-0.6579 |
0.0000 |
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-0.9325 |
-0.9284 |
0.0000 |
Atom - Atom Distances (Å)
|
B1 |
F2 |
F3 |
F4 |
B1 |
|
1.3159 |
1.3159 |
1.3159 |
F2 |
1.3159 |
| 2.2792 |
2.2792 |
F3 |
1.3159 |
2.2792 |
| 2.2792 |
F4 |
1.3159 |
2.2792 |
2.2792 |
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Maximum atom distance is 2.2792Å
between atoms F2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
F2 |
B1 |
F3 |
120.000 |
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F2 |
B1 |
F4 |
120.000 |
F3 |
B1 |
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.