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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
mPW1PW91/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Br1 |
-0.7155 |
-0.8115 |
0.0000 |
|
-1.0808 |
0.0486 |
0.0000 |
| O2 |
0.0000 |
0.8885 |
0.0000 |
|
0.6394 |
-0.6170 |
0.0000 |
| N3 |
1.4601 |
0.8424 |
0.0000 |
|
1.6201 |
0.4657 |
0.0000 |
| O4 |
1.8527 |
1.9246 |
0.0000 |
|
2.6715 |
-0.0033 |
0.0000 |
Atom - Atom Distances (Å)
| |
Br1 |
O2 |
N3 |
O4 |
| Br1 |
| 1.8444 |
2.7329 |
3.7526 |
| O2 |
1.8444 |
|
1.4608 |
2.1227 |
| N3 |
2.7329 |
1.4608 |
|
1.1513 |
| O4 |
3.7526 |
2.1227 |
1.1513 |
|
Maximum atom distance is 3.7526Å
between atoms Br1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br1 |
O2 |
N3 |
111.015 |
|
O2 |
N3 |
O4 |
108.128 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.