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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
B97D3/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Br1 |
-1.1916 |
-0.5232 |
0.0000 |
|
1.3003 |
0.0533 |
0.0000 |
O2 |
0.0000 |
0.9212 |
0.0000 |
|
-0.3355 |
-0.8580 |
0.0000 |
N3 |
1.4944 |
0.5282 |
0.0000 |
|
-1.5841 |
0.0523 |
0.0000 |
O4 |
2.1356 |
1.5371 |
0.0000 |
|
-2.5487 |
-0.6539 |
0.0000 |
O5 |
1.7702 |
-0.6317 |
0.0000 |
|
-1.4187 |
1.2330 |
0.0000 |
Atom - Atom Distances (Å)
|
Br1 |
O2 |
N3 |
O4 |
O5 |
Br1 |
| 1.8725 |
2.8844 |
3.9135 |
2.9639 |
O2 |
1.8725 |
|
1.5452 |
2.2226 |
2.3548 |
N3 |
2.8844 |
1.5452 |
|
1.1954 |
1.1922 |
O4 |
3.9135 |
2.2226 |
1.1954 |
| 2.1994 |
O5 |
2.9639 |
2.3548 |
1.1922 |
2.1994 |
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Maximum atom distance is 3.9135Å
between atoms Br1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br1 |
O2 |
N3 |
118.823 |
|
O2 |
N3 |
O4 |
108.516 |
O2 |
N3 |
O5 |
120.208 |
|
O4 |
N3 |
O5 |
131.276 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.