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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 COBr2 (Carbonic dibromide)
1A1 C2V
1910171554
InChI=1S/CBr2O/c2-1(3)4 INChIKey=MOIPGXQKZSZOQX-UHFFFAOYSA-N
LSDA/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7775 |
|
0.7775 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.9503 |
|
1.9503 |
0.0000 |
0.0000 |
| Br3 |
0.0000 |
1.5867 |
-0.2895 |
|
-0.2895 |
0.0000 |
1.5867 |
| Br4 |
0.0000 |
-1.5867 |
-0.2895 |
|
-0.2895 |
0.0000 |
-1.5867 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
Br3 |
Br4 |
| C1 |
|
1.1728 |
1.9121 |
1.9121 |
| O2 |
1.1728 |
| 2.7449 |
2.7449 |
| Br3 |
1.9121 |
2.7449 |
| 3.1734 |
| Br4 |
1.9121 |
2.7449 |
3.1734 |
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Maximum atom distance is 3.1734Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
Br3 |
123.921 |
|
O2 |
C1 |
Br4 |
123.921 |
|
Br3 |
C1 |
Br4 |
112.158 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.