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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 CBr2 (dibromomethylene)
1A1 C2V
1910171554
InChI=1S/CBr2/c2-1-3 INChIKey=WNLFIUJNNYMFIZ-UHFFFAOYSA-N
PBE1PBE/cc-pVDZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
1.0001 |
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1.0001 |
0.0000 |
0.0000 |
Br2 |
0.0000 |
1.5516 |
-0.0857 |
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-0.0857 |
0.0000 |
1.5516 |
Br3 |
0.0000 |
-1.5516 |
-0.0857 |
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-0.0857 |
0.0000 |
-1.5516 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
Br3 |
C1 |
| 1.8938 |
1.8938 |
Br2 |
1.8938 |
| 3.1031 |
Br3 |
1.8938 |
3.1031 |
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Maximum atom distance is 3.1031Å
between atoms Br2 and Br3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
Br3 |
110.030 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.