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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
BLYP/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Br1 |
-1.2288 |
-0.4957 |
0.0000 |
|
1.3183 |
-0.1332 |
0.0000 |
O2 |
0.0000 |
0.9715 |
0.0000 |
|
-0.4522 |
-0.8599 |
0.0000 |
N3 |
1.5366 |
0.4886 |
0.0000 |
|
-1.5874 |
0.2828 |
0.0000 |
O4 |
2.2695 |
1.5243 |
0.0000 |
|
-2.7182 |
-0.2928 |
0.0000 |
O5 |
1.7620 |
-0.7547 |
0.0000 |
|
-1.2082 |
1.4880 |
0.0000 |
Atom - Atom Distances (Å)
|
Br1 |
O2 |
N3 |
O4 |
O5 |
Br1 |
| 1.9138 |
2.9353 |
4.0396 |
3.0020 |
O2 |
1.9138 |
| 1.6107 |
2.3359 |
2.4666 |
N3 |
2.9353 |
1.6107 |
|
1.2688 |
1.2635 |
O4 |
4.0396 |
2.3359 |
1.2688 |
| 2.3348 |
O5 |
3.0020 |
2.4666 |
1.2635 |
2.3348 |
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Maximum atom distance is 4.0396Å
between atoms Br1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br1 |
O2 |
N3 |
112.500 |
|
O2 |
N3 |
O4 |
107.836 |
O2 |
N3 |
O5 |
117.721 |
|
O4 |
N3 |
O5 |
134.443 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.