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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 BrONO2 (Bromine nitrate)
1A' CS
1910171554
InChI=1S/BrNO3/c1-5-2(3)4 INChIKey=RRTWEEAEXPZMPY-UHFFFAOYSA-N
CCSD(T)/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Br1 |
-1.1629 |
-0.5436 |
0.0000 |
|
1.2836 |
0.0122 |
0.0000 |
O2 |
0.0000 |
0.9358 |
0.0000 |
|
-0.3882 |
-0.8514 |
0.0000 |
N3 |
1.4413 |
0.5576 |
0.0000 |
|
-1.5427 |
0.0906 |
0.0000 |
O4 |
2.0996 |
1.5632 |
0.0000 |
|
-2.5590 |
-0.5512 |
0.0000 |
O5 |
1.7268 |
-0.6085 |
0.0000 |
|
-1.3187 |
1.2700 |
0.0000 |
Atom - Atom Distances (Å)
|
Br1 |
O2 |
N3 |
O4 |
O5 |
Br1 |
| 1.8817 |
2.8274 |
3.8837 |
2.8903 |
O2 |
1.8817 |
|
1.4900 |
2.1914 |
2.3165 |
N3 |
2.8274 |
1.4900 |
|
1.2020 |
1.2005 |
O4 |
3.8837 |
2.1914 |
1.2020 |
| 2.2035 |
O5 |
2.8903 |
2.3165 |
1.2005 |
2.2035 |
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Maximum atom distance is 3.8837Å
between atoms Br1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br1 |
O2 |
N3 |
113.467 |
|
O2 |
N3 |
O4 |
108.511 |
O2 |
N3 |
O5 |
118.460 |
|
O4 |
N3 |
O5 |
133.030 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.