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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
HSEh1PBE/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Br1 |
-1.1823 |
-0.4643 |
0.0000 |
|
1.2692 |
-0.0514 |
0.0000 |
| O2 |
0.0000 |
0.9860 |
0.0000 |
|
-0.3972 |
-0.9024 |
0.0000 |
| N3 |
1.4488 |
0.4630 |
0.0000 |
|
-1.5126 |
0.1600 |
0.0000 |
| O4 |
2.2756 |
1.4544 |
0.0000 |
|
-2.6687 |
-0.4143 |
0.0000 |
| O5 |
1.6292 |
-0.8141 |
0.0000 |
|
-1.1632 |
1.4015 |
0.0000 |
Atom - Atom Distances (Å)
| |
Br1 |
O2 |
N3 |
O4 |
O5 |
| Br1 |
| 1.8712 |
2.7898 |
3.9546 |
2.8332 |
| O2 |
1.8712 |
|
1.5404 |
2.3233 |
2.4280 |
| N3 |
2.7898 |
1.5404 |
|
1.2909 |
1.2898 |
| O4 |
3.9546 |
2.3233 |
1.2909 |
| 2.3588 |
| O5 |
2.8332 |
2.4280 |
1.2898 |
2.3588 |
|
Maximum atom distance is 3.9546Å
between atoms Br1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br1 |
O2 |
N3 |
109.337 |
|
O2 |
N3 |
O4 |
109.975 |
|
O2 |
N3 |
O5 |
117.891 |
|
O4 |
N3 |
O5 |
132.133 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.