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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
mPW1PW91/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Br1 |
-1.1437 |
-0.5503 |
0.0000 |
|
1.2652 |
0.1008 |
0.0000 |
| O2 |
0.0000 |
0.8989 |
0.0000 |
|
-0.3243 |
-0.8384 |
0.0000 |
| N3 |
1.4119 |
0.5728 |
0.0000 |
|
-1.5235 |
-0.0250 |
0.0000 |
| O4 |
2.0428 |
1.5771 |
0.0000 |
|
-2.4741 |
-0.7341 |
0.0000 |
| O5 |
1.7254 |
-0.5696 |
0.0000 |
|
-1.4038 |
1.1536 |
0.0000 |
Atom - Atom Distances (Å)
| |
Br1 |
O2 |
N3 |
O4 |
O5 |
| Br1 |
| 1.8462 |
2.7916 |
3.8314 |
2.8692 |
| O2 |
1.8462 |
|
1.4491 |
2.1524 |
2.2657 |
| N3 |
2.7916 |
1.4491 |
|
1.1860 |
1.1846 |
| O4 |
3.8314 |
2.1524 |
1.1860 |
| 2.1700 |
| O5 |
2.8692 |
2.2657 |
1.1846 |
2.1700 |
|
Maximum atom distance is 3.8314Å
between atoms Br1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br1 |
O2 |
N3 |
115.273 |
|
O2 |
N3 |
O4 |
109.128 |
|
O2 |
N3 |
O5 |
118.349 |
|
O4 |
N3 |
O5 |
132.523 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.