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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 BrONO (Bromine nitrite)
1A' CS trans
1910171554
InChI=1S/BrNO2/c1-4-2-3 INChIKey=ORQUYLREYNLBRU-UHFFFAOYSA-N
HF/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Br1 |
-0.6823 |
-0.7880 |
0.0000 |
|
-0.1100 |
-1.0365 |
0.0000 |
O2 |
0.0000 |
0.8453 |
0.0000 |
|
0.6177 |
0.5771 |
0.0000 |
N3 |
1.3769 |
0.8209 |
0.0000 |
|
-0.3401 |
1.5666 |
0.0000 |
O4 |
1.7804 |
1.8837 |
0.0000 |
|
0.1610 |
2.5870 |
0.0000 |
Atom - Atom Distances (Å)
|
Br1 |
O2 |
N3 |
O4 |
Br1 |
| 1.7701 |
2.6132 |
3.6336 |
O2 |
1.7701 |
|
1.3771 |
2.0611 |
N3 |
2.6132 |
1.3771 |
|
1.1368 |
O4 |
3.6336 |
2.0611 |
1.1368 |
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Maximum atom distance is 3.6336Å
between atoms Br1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br1 |
O2 |
N3 |
111.660 |
|
O2 |
N3 |
O4 |
109.779 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.