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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
PBE1PBE/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Br1 |
-1.1471 |
-0.5333 |
0.0000 |
|
1.2650 |
-0.0089 |
0.0000 |
O2 |
0.0000 |
0.8948 |
0.0000 |
|
-0.3829 |
-0.8087 |
0.0000 |
N3 |
1.4175 |
0.5529 |
0.0000 |
|
-1.5178 |
0.1069 |
0.0000 |
O4 |
2.0621 |
1.5481 |
0.0000 |
|
-2.5263 |
-0.5168 |
0.0000 |
O5 |
1.7163 |
-0.5936 |
0.0000 |
|
-1.2972 |
1.2709 |
0.0000 |
Atom - Atom Distances (Å)
|
Br1 |
O2 |
N3 |
O4 |
O5 |
Br1 |
| 1.8317 |
2.7852 |
3.8251 |
2.8641 |
O2 |
1.8317 |
|
1.4582 |
2.1632 |
2.2717 |
N3 |
2.7852 |
1.4582 |
|
1.1858 |
1.1848 |
O4 |
3.8251 |
2.1632 |
1.1858 |
| 2.1695 |
O5 |
2.8641 |
2.2717 |
1.1848 |
2.1695 |
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Maximum atom distance is 3.8251Å
between atoms Br1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br1 |
O2 |
N3 |
115.215 |
|
O2 |
N3 |
O4 |
109.371 |
O2 |
N3 |
O5 |
118.165 |
|
O4 |
N3 |
O5 |
132.464 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.