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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
B2PLYP=FULL/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Br1 |
-1.1664 |
-0.5338 |
0.0000 |
|
1.2821 |
0.0390 |
0.0000 |
| O2 |
0.0000 |
0.9207 |
0.0000 |
|
-0.3575 |
-0.8485 |
0.0000 |
| N3 |
1.4504 |
0.5466 |
0.0000 |
|
-1.5488 |
0.0595 |
0.0000 |
| O4 |
2.1014 |
1.5497 |
0.0000 |
|
-2.5382 |
-0.6121 |
0.0000 |
| O5 |
1.7326 |
-0.6134 |
0.0000 |
|
-1.3584 |
1.2380 |
0.0000 |
Atom - Atom Distances (Å)
| |
Br1 |
O2 |
N3 |
O4 |
O5 |
| Br1 |
| 1.8644 |
2.8310 |
3.8755 |
2.9001 |
| O2 |
1.8644 |
|
1.4978 |
2.1935 |
2.3142 |
| N3 |
2.8310 |
1.4978 |
|
1.1958 |
1.1939 |
| O4 |
3.8755 |
2.1935 |
1.1958 |
| 2.1943 |
| O5 |
2.9001 |
2.3142 |
1.1939 |
2.1943 |
|
Maximum atom distance is 3.8755Å
between atoms Br1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br1 |
O2 |
N3 |
114.264 |
|
O2 |
N3 |
O4 |
108.521 |
|
O2 |
N3 |
O5 |
118.134 |
|
O4 |
N3 |
O5 |
133.345 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.