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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
QCISD/3-21G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
P1 |
0.0000 |
0.0000 |
0.8736 |
|
0.0000 |
-0.0000 |
0.8736 |
Br2 |
0.0000 |
1.9754 |
-0.1248 |
|
0.0000 |
1.9754 |
-0.1248 |
Br3 |
1.7108 |
-0.9877 |
-0.1248 |
|
1.7108 |
-0.9877 |
-0.1248 |
Br4 |
-1.7108 |
-0.9877 |
-0.1248 |
|
-1.7108 |
-0.9877 |
-0.1248 |
Atom - Atom Distances (Å)
|
P1 |
Br2 |
Br3 |
Br4 |
P1 |
| 2.2134 |
2.2134 |
2.2134 |
Br2 |
2.2134 |
| 3.4215 |
3.4215 |
Br3 |
2.2134 |
3.4215 |
| 3.4215 |
Br4 |
2.2134 |
3.4215 |
3.4215 |
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Maximum atom distance is 3.4215Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
P1 |
Br3 |
101.232 |
|
Br2 |
P1 |
Br4 |
101.232 |
Br3 |
P1 |
Br4 |
101.232 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.