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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for BrONO (Bromine nitrite)
1A' CS trans
1910171554
InChI=1S/BrNO2/c1-4-2-3 INChIKey=ORQUYLREYNLBRU-UHFFFAOYSA-N
MP2/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Br1 |
-0.8645 |
-0.7655 |
0.0000 |
|
1.1535 |
0.0534 |
0.0000 |
| O2 |
0.0000 |
1.0130 |
0.0000 |
|
-0.6357 |
-0.7886 |
0.0000 |
| N3 |
1.7028 |
0.6799 |
0.0000 |
|
-1.7524 |
0.5393 |
0.0000 |
| O4 |
2.2925 |
1.7411 |
0.0000 |
|
-2.8775 |
0.0832 |
0.0000 |
Atom - Atom Distances (Å)
| |
Br1 |
O2 |
N3 |
O4 |
| Br1 |
| 1.9775 |
2.9463 |
4.0311 |
| O2 |
1.9775 |
| 1.7351 |
2.4053 |
| N3 |
2.9463 |
1.7351 |
|
1.2140 |
| O4 |
4.0311 |
2.4053 |
1.2140 |
|
Maximum atom distance is 4.0311Å
between atoms Br1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br1 |
O2 |
N3 |
104.858 |
|
O2 |
N3 |
O4 |
107.991 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.