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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
wB97X-D/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Br1 |
-1.1311 |
-0.5780 |
0.0000 |
|
1.2702 |
-0.0038 |
0.0000 |
O2 |
0.0000 |
0.8733 |
0.0000 |
|
-0.3997 |
-0.7764 |
0.0000 |
N3 |
1.3765 |
0.6138 |
0.0000 |
|
-1.5048 |
0.0843 |
0.0000 |
O4 |
1.9883 |
1.6349 |
0.0000 |
|
-2.5161 |
-0.5435 |
0.0000 |
O5 |
1.7557 |
-0.5166 |
0.0000 |
|
-1.3245 |
1.2629 |
0.0000 |
Atom - Atom Distances (Å)
|
Br1 |
O2 |
N3 |
O4 |
O5 |
Br1 |
| 1.8400 |
2.7764 |
3.8246 |
2.8874 |
O2 |
1.8400 |
|
1.4008 |
2.1292 |
2.2392 |
N3 |
2.7764 |
1.4008 |
|
1.1903 |
1.1923 |
O4 |
3.8246 |
2.1292 |
1.1903 |
| 2.1640 |
O5 |
2.8874 |
2.2392 |
1.1923 |
2.1640 |
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Maximum atom distance is 3.8246Å
between atoms Br1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br1 |
O2 |
N3 |
117.258 |
|
O2 |
N3 |
O4 |
110.254 |
O2 |
N3 |
O5 |
119.217 |
|
O4 |
N3 |
O5 |
130.529 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.