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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 NBr3 (Nitrogen Tribromide)
1A1 C3V
1910171554
InChI=1S/Br3N/c1-4(2)3 INChIKey=UQQALTRHPDPRQC-UHFFFAOYSA-N
B3PW91/cc-pVTZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.6230 |
|
0.0000 |
0.0000 |
0.6230 |
| Br2 |
0.0000 |
1.8038 |
-0.0415 |
|
1.8038 |
0.0000 |
-0.0415 |
| Br3 |
1.5621 |
-0.9019 |
-0.0415 |
|
-0.9019 |
1.5621 |
-0.0415 |
| Br4 |
-1.5621 |
-0.9019 |
-0.0415 |
|
-0.9019 |
-1.5621 |
-0.0415 |
Atom - Atom Distances (Å)
| |
N1 |
Br2 |
Br3 |
Br4 |
| N1 |
| 1.9223 |
1.9223 |
1.9223 |
| Br2 |
1.9223 |
| 3.1242 |
3.1242 |
| Br3 |
1.9223 |
3.1242 |
| 3.1242 |
| Br4 |
1.9223 |
3.1242 |
3.1242 |
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Maximum atom distance is 3.1242Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
N1 |
Br3 |
108.708 |
|
Br2 |
N1 |
Br4 |
108.708 |
|
Br3 |
N1 |
Br4 |
108.708 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.