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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
PBEPBE/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.4856 |
-1.3600 |
0.0000 |
|
-1.3762 |
0.4374 |
0.0000 |
| Br2 |
0.0000 |
0.7466 |
0.0000 |
|
0.7462 |
0.0263 |
0.0000 |
| O3 |
-0.4249 |
-2.0766 |
0.0000 |
|
-2.0603 |
-0.4978 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
Br2 |
O3 |
| N1 |
| 2.1619 |
1.1587 |
| Br2 |
2.1619 |
| 2.8550 |
| O3 |
1.1587 |
2.8550 |
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Maximum atom distance is 2.8550Å
between atoms Br2 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
N1 |
O3 |
115.222 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.