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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
CISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Br1 |
-1.1223 |
-0.5601 |
0.0000 |
|
1.2542 |
0.0185 |
0.0000 |
| O2 |
0.0000 |
0.8926 |
0.0000 |
|
-0.3868 |
-0.8045 |
0.0000 |
| N3 |
1.3677 |
0.5916 |
0.0000 |
|
-1.4890 |
0.0595 |
0.0000 |
| O4 |
2.0131 |
1.5921 |
0.0000 |
|
-2.5041 |
-0.5626 |
0.0000 |
| O5 |
1.7005 |
-0.5518 |
0.0000 |
|
-1.2934 |
1.2342 |
0.0000 |
Atom - Atom Distances (Å)
| |
Br1 |
O2 |
N3 |
O4 |
O5 |
| Br1 |
| 1.8358 |
2.7435 |
3.8030 |
2.8228 |
| O2 |
1.8358 |
|
1.4004 |
2.1311 |
2.2311 |
| N3 |
2.7435 |
1.4004 |
|
1.1906 |
1.1909 |
| O4 |
3.8030 |
2.1311 |
1.1906 |
| 2.1666 |
| O5 |
2.8228 |
2.2311 |
1.1909 |
2.1666 |
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Maximum atom distance is 3.8030Å
between atoms Br1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br1 |
O2 |
N3 |
115.276 |
|
O2 |
N3 |
O4 |
110.410 |
|
O2 |
N3 |
O5 |
118.638 |
|
O4 |
N3 |
O5 |
130.953 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.