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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 CHBr2 (dibromomethyl radical)
2A' CS
1910171554
InChI=1S/CHBr2/c2-1-3/h1H INChIKey=HFPGRVHMFSJMOL-UHFFFAOYSA-N
wB97X-D/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0062 |
0.8297 |
0.0000 |
|
0.0535 |
0.8280 |
0.0062 |
H2 |
-0.4697 |
1.8118 |
0.0000 |
|
0.1169 |
1.8080 |
-0.4697 |
Br3 |
0.0062 |
-0.0970 |
1.6141 |
|
1.6044 |
-0.2010 |
0.0062 |
Br4 |
0.0062 |
-0.0970 |
-1.6141 |
|
-1.6170 |
0.0074 |
0.0062 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Br4 |
C1 |
|
1.0913 |
1.8612 |
1.8612 |
H2 |
1.0913 |
| 2.5446 |
2.5446 |
Br3 |
1.8612 |
2.5446 |
| 3.2281 |
Br4 |
1.8612 |
2.5446 |
3.2281 |
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Maximum atom distance is 3.2281Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Br4 |
120.275 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
116.621 |
|
H2 |
C1 |
Br4 |
116.621 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.