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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
MP3/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0070 |
0.8575 |
0.0000 |
|
0.0633 |
0.8552 |
0.0070 |
H2 |
-0.5339 |
1.7946 |
0.0000 |
|
0.1326 |
1.7897 |
-0.5339 |
Br3 |
0.0070 |
-0.0991 |
1.6146 |
|
1.6029 |
-0.2181 |
0.0070 |
Br4 |
0.0070 |
-0.0991 |
-1.6146 |
|
-1.6175 |
0.0204 |
0.0070 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Br4 |
C1 |
|
1.0820 |
1.8768 |
1.8768 |
H2 |
1.0820 |
| 2.5468 |
2.5468 |
Br3 |
1.8768 |
2.5468 |
| 3.2293 |
Br4 |
1.8768 |
2.5468 |
3.2293 |
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Maximum atom distance is 3.2293Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Br4 |
118.707 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
116.198 |
|
H2 |
C1 |
Br4 |
116.198 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.