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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
B2PLYP/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Br1 |
-1.1530 |
-0.4876 |
0.0000 |
|
1.2518 |
0.0063 |
0.0000 |
O2 |
0.0000 |
0.9077 |
0.0000 |
|
-0.3493 |
-0.8378 |
0.0000 |
N3 |
1.4322 |
0.4931 |
0.0000 |
|
-1.5116 |
0.0960 |
0.0000 |
O4 |
2.1202 |
1.4726 |
0.0000 |
|
-2.5236 |
-0.5433 |
0.0000 |
O5 |
1.6711 |
-0.6786 |
0.0000 |
|
-1.2813 |
1.2695 |
0.0000 |
Atom - Atom Distances (Å)
|
Br1 |
O2 |
N3 |
O4 |
O5 |
Br1 |
| 1.8100 |
2.7649 |
3.8152 |
2.8306 |
O2 |
1.8100 |
|
1.4910 |
2.1941 |
2.3042 |
N3 |
2.7649 |
1.4910 |
|
1.1970 |
1.1958 |
O4 |
3.8152 |
2.1941 |
1.1970 |
| 2.1976 |
O5 |
2.8306 |
2.3042 |
1.1958 |
2.1976 |
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Maximum atom distance is 3.8152Å
between atoms Br1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br1 |
O2 |
N3 |
113.423 |
|
O2 |
N3 |
O4 |
108.935 |
O2 |
N3 |
O5 |
117.674 |
|
O4 |
N3 |
O5 |
133.391 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.