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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 PBr3 (Phosphorus tribromide)
1A1 C3V
1910171554
InChI=1S/Br3P/c1-4(2)3 INChIKey=IPNPIHIZVLFAFP-UHFFFAOYSA-N
MP2/SDD
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
0.0000 |
0.0000 |
0.9613 |
|
0.0000 |
-0.0000 |
0.9613 |
Br2 |
0.0000 |
2.1650 |
-0.1373 |
|
2.1650 |
0.0000 |
-0.1373 |
Br3 |
1.8750 |
-1.0825 |
-0.1373 |
|
-1.0825 |
1.8750 |
-0.1373 |
Br4 |
-1.8750 |
-1.0825 |
-0.1373 |
|
-1.0825 |
-1.8750 |
-0.1373 |
Atom - Atom Distances (Å)
|
P1 |
Br2 |
Br3 |
Br4 |
P1 |
| 2.4279 |
2.4279 |
2.4279 |
Br2 |
2.4279 |
| 3.7500 |
3.7500 |
Br3 |
2.4279 |
3.7500 |
| 3.7500 |
Br4 |
2.4279 |
3.7500 |
3.7500 |
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Maximum atom distance is 3.7500Å
between atoms Br2 and Br3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
P1 |
Br3 |
101.118 |
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Br2 |
P1 |
Br4 |
101.118 |
Br3 |
P1 |
Br4 |
101.118 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.