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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 BrONO2 (Bromine nitrate)
1A' CS
1910171554
InChI=1S/BrNO3/c1-5-2(3)4 INChIKey=RRTWEEAEXPZMPY-UHFFFAOYSA-N
QCISD(T)=FULL/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Br1 |
-1.1645 |
-0.5401 |
0.0000 |
|
1.2834 |
0.0216 |
0.0000 |
O2 |
0.0000 |
0.9380 |
0.0000 |
|
-0.3803 |
-0.8574 |
0.0000 |
N3 |
1.4444 |
0.5526 |
0.0000 |
|
-1.5444 |
0.0805 |
0.0000 |
O4 |
2.1060 |
1.5565 |
0.0000 |
|
-2.5562 |
-0.5690 |
0.0000 |
O5 |
1.7247 |
-0.6152 |
0.0000 |
|
-1.3271 |
1.2616 |
0.0000 |
Atom - Atom Distances (Å)
|
Br1 |
O2 |
N3 |
O4 |
O5 |
Br1 |
| 1.8816 |
2.8284 |
3.8848 |
2.8901 |
O2 |
1.8816 |
|
1.4949 |
2.1950 |
2.3210 |
N3 |
2.8284 |
1.4949 |
|
1.2024 |
1.2010 |
O4 |
3.8848 |
2.1950 |
1.2024 |
| 2.2050 |
O5 |
2.8901 |
2.3210 |
1.2010 |
2.2050 |
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Maximum atom distance is 3.8848Å
between atoms Br1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br1 |
O2 |
N3 |
113.294 |
|
O2 |
N3 |
O4 |
108.448 |
O2 |
N3 |
O5 |
118.436 |
|
O4 |
N3 |
O5 |
133.116 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.