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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
mPW1PW91/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Br1 |
-0.7111 |
-0.8104 |
0.0000 |
|
-1.0771 |
0.0480 |
0.0000 |
O2 |
0.0000 |
0.8901 |
0.0000 |
|
0.6423 |
-0.6162 |
0.0000 |
N3 |
1.4461 |
0.8327 |
0.0000 |
|
1.6020 |
0.4670 |
0.0000 |
O4 |
1.8456 |
1.9269 |
0.0000 |
|
2.6682 |
-0.0023 |
0.0000 |
Atom - Atom Distances (Å)
|
Br1 |
O2 |
N3 |
O4 |
Br1 |
| 1.8432 |
2.7117 |
3.7456 |
O2 |
1.8432 |
|
1.4472 |
2.1169 |
N3 |
2.7117 |
1.4472 |
|
1.1649 |
O4 |
3.7456 |
2.1169 |
1.1649 |
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Maximum atom distance is 3.7456Å
between atoms Br1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br1 |
O2 |
N3 |
110.420 |
|
O2 |
N3 |
O4 |
107.785 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.