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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 BrNO (Nitrosyl bromide)
1A' CS
1910171554
InChI=1S/BrNO/c1-2-3 INChIKey=BMNDJWSIKZECMH-UHFFFAOYSA-N
MP2/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.4866 |
-1.3907 |
0.0000 |
|
-1.3726 |
0.5355 |
0.0000 |
Br2 |
0.0000 |
0.7585 |
0.0000 |
|
0.7581 |
-0.0268 |
0.0000 |
O3 |
-0.4258 |
-2.1017 |
0.0000 |
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-2.1155 |
-0.3512 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
Br2 |
O3 |
N1 |
| 2.2037 |
1.1567 |
Br2 |
2.2037 |
| 2.8918 |
O3 |
1.1567 |
2.8918 |
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Maximum atom distance is 2.8918Å
between atoms Br2 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Br2 |
N1 |
O3 |
115.173 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.