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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
wB97X-D/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Br1 |
-1.1285 |
-0.5774 |
0.0000 |
|
1.2676 |
0.0048 |
0.0000 |
O2 |
0.0000 |
0.8699 |
0.0000 |
|
-0.3933 |
-0.7760 |
0.0000 |
N3 |
1.3746 |
0.6125 |
0.0000 |
|
-1.5030 |
0.0751 |
0.0000 |
O4 |
1.9808 |
1.6456 |
0.0000 |
|
-2.5107 |
-0.5723 |
0.0000 |
O5 |
1.7537 |
-0.5253 |
0.0000 |
|
-1.3268 |
1.2614 |
0.0000 |
Atom - Atom Distances (Å)
|
Br1 |
O2 |
N3 |
O4 |
O5 |
Br1 |
| 1.8353 |
2.7716 |
3.8222 |
2.8827 |
O2 |
1.8353 |
|
1.3985 |
2.1272 |
2.2411 |
N3 |
2.7716 |
1.3985 |
|
1.1978 |
1.1993 |
O4 |
3.8222 |
2.1272 |
1.1978 |
| 2.1827 |
O5 |
2.8827 |
2.2411 |
1.1993 |
2.1827 |
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Maximum atom distance is 3.8222Å
between atoms Br1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br1 |
O2 |
N3 |
117.336 |
|
O2 |
N3 |
O4 |
109.793 |
O2 |
N3 |
O5 |
119.036 |
|
O4 |
N3 |
O5 |
131.170 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.