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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for BrONO2 (Bromine nitrate)
1A' CS
1910171554
InChI=1S/BrNO3/c1-5-2(3)4 INChIKey=RRTWEEAEXPZMPY-UHFFFAOYSA-N
MP3/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Br1 |
-1.1370 |
-0.5462 |
0.0000 |
|
1.2613 |
0.0143 |
0.0000 |
| O2 |
0.0000 |
0.8982 |
0.0000 |
|
-0.3797 |
-0.8140 |
0.0000 |
| N3 |
1.3946 |
0.5722 |
0.0000 |
|
-1.5057 |
0.0711 |
0.0000 |
| O4 |
2.0464 |
1.5632 |
0.0000 |
|
-2.5154 |
-0.5514 |
0.0000 |
| O5 |
1.7079 |
-0.5724 |
0.0000 |
|
-1.3057 |
1.2408 |
0.0000 |
Atom - Atom Distances (Å)
| |
Br1 |
O2 |
N3 |
O4 |
O5 |
| Br1 |
| 1.8382 |
2.7677 |
3.8189 |
2.8450 |
| O2 |
1.8382 |
|
1.4322 |
2.1517 |
2.2538 |
| N3 |
2.7677 |
1.4322 |
|
1.1861 |
1.1867 |
| O4 |
3.8189 |
2.1517 |
1.1861 |
| 2.1623 |
| O5 |
2.8450 |
2.2538 |
1.1867 |
2.1623 |
|
Maximum atom distance is 3.8189Å
between atoms Br1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br1 |
O2 |
N3 |
115.053 |
|
O2 |
N3 |
O4 |
110.179 |
|
O2 |
N3 |
O5 |
118.463 |
|
O4 |
N3 |
O5 |
131.358 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.