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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 CBr3 (tribromomethyl radical)
2A1 C3V
1910171554
InChI=1S/CBr3/c2-1(3)4 INChIKey=ROWMQJJMCWDJDT-UHFFFAOYSA-N
PBEPBE/aug-cc-pVDZ
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.3539 |
|
0.0000 |
0.0000 |
0.3539 |
Br2 |
0.0000 |
1.8615 |
-0.0202 |
|
1.8615 |
0.0000 |
-0.0202 |
Br3 |
1.6121 |
-0.9307 |
-0.0202 |
|
-0.9307 |
1.6121 |
-0.0202 |
Br4 |
-1.6121 |
-0.9307 |
-0.0202 |
|
-0.9307 |
-1.6121 |
-0.0202 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
Br3 |
Br4 |
C1 |
| 1.8987 |
1.8987 |
1.8987 |
Br2 |
1.8987 |
| 3.2242 |
3.2242 |
Br3 |
1.8987 |
3.2242 |
| 3.2242 |
Br4 |
1.8987 |
3.2242 |
3.2242 |
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Maximum atom distance is 3.2242Å
between atoms Br2 and Br3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
Br3 |
116.217 |
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Br2 |
C1 |
Br4 |
116.217 |
Br3 |
C1 |
Br4 |
116.217 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.