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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 BH2 (trifluoride anion)
1Σg D*H
1910171554
InChI=1S/F2.FH/c1-2;/h;1H/p-1 INChIKey=IGFHKBDKODMYIU-UHFFFAOYSA-M
TPSSh/6-31+G**
Point group is D∞h
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
F1 |
0.0000 |
0.0000 |
0.0000 |
F2 |
0.0000 |
0.0000 |
1.7158 |
F3 |
0.0000 |
0.0000 |
-1.7158 |
Atom - Atom Distances (Å)
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F1 |
F2 |
F3 |
F1 |
| 1.7158 |
1.7158 |
F2 |
1.7158 |
| 3.4316 |
F3 |
1.7158 |
3.4316 |
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Maximum atom distance is 3.4316Å
between atoms F2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
F2 |
F1 |
F3 |
180.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.