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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
MP3/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0069 |
0.8473 |
0.0000 |
|
0.0633 |
0.8449 |
0.0069 |
| H2 |
-0.5238 |
1.7845 |
0.0000 |
|
0.1332 |
1.7795 |
-0.5238 |
| Br3 |
0.0069 |
-0.0981 |
1.6147 |
|
1.6029 |
-0.2184 |
0.0069 |
| Br4 |
0.0069 |
-0.0981 |
-1.6147 |
|
-1.6175 |
0.0227 |
0.0069 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Br3 |
Br4 |
| C1 |
|
1.0770 |
1.8711 |
1.8711 |
| H2 |
1.0770 |
| 2.5363 |
2.5363 |
| Br3 |
1.8711 |
2.5363 |
| 3.2295 |
| Br4 |
1.8711 |
2.5363 |
3.2295 |
|
Maximum atom distance is 3.2295Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br3 |
C1 |
Br4 |
119.305 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Br3 |
116.082 |
|
H2 |
C1 |
Br4 |
116.082 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.