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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 BrONO2 (Bromine nitrate)
1A' CS
1910171554
InChI=1S/BrNO3/c1-5-2(3)4 INChIKey=RRTWEEAEXPZMPY-UHFFFAOYSA-N
TPSSh/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Br1 |
-1.1246 |
-0.5519 |
0.0000 |
|
1.2504 |
0.0760 |
0.0000 |
| O2 |
0.0000 |
0.8836 |
0.0000 |
|
-0.3404 |
-0.8154 |
0.0000 |
| N3 |
1.3740 |
0.5771 |
0.0000 |
|
-1.4902 |
-0.0032 |
0.0000 |
| O4 |
2.0016 |
1.5998 |
0.0000 |
|
-2.4634 |
-0.7052 |
0.0000 |
| O5 |
1.7162 |
-0.5739 |
0.0000 |
|
-1.3626 |
1.1908 |
0.0000 |
Atom - Atom Distances (Å)
| |
Br1 |
O2 |
N3 |
O4 |
O5 |
| Br1 |
| 1.8235 |
2.7418 |
3.7951 |
2.8408 |
| O2 |
1.8235 |
|
1.4078 |
2.1259 |
2.2516 |
| N3 |
2.7418 |
1.4078 |
|
1.1999 |
1.2008 |
| O4 |
3.7951 |
2.1259 |
1.1999 |
| 2.1924 |
| O5 |
2.8408 |
2.2516 |
1.2008 |
2.1924 |
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Maximum atom distance is 3.7951Å
between atoms Br1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br1 |
O2 |
N3 |
115.500 |
|
O2 |
N3 |
O4 |
108.961 |
|
O2 |
N3 |
O5 |
119.132 |
|
O4 |
N3 |
O5 |
131.907 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.