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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
HSEh1PBE/aug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0064 |
0.8341 |
0.0000 |
|
0.0530 |
0.8324 |
0.0064 |
H2 |
-0.4874 |
1.8049 |
0.0000 |
|
0.1148 |
1.8012 |
-0.4874 |
Br3 |
0.0064 |
-0.0973 |
1.6098 |
|
1.6004 |
-0.1994 |
0.0064 |
Br4 |
0.0064 |
-0.0973 |
-1.6098 |
|
-1.6128 |
0.0053 |
0.0064 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Br4 |
C1 |
|
1.0892 |
1.8598 |
1.8598 |
H2 |
1.0892 |
| 2.5404 |
2.5404 |
Br3 |
1.8598 |
2.5404 |
| 3.2197 |
Br4 |
1.8598 |
2.5404 |
3.2197 |
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Maximum atom distance is 3.2197Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Br4 |
119.899 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
116.509 |
|
H2 |
C1 |
Br4 |
116.509 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.