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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
B3PW91/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0063 |
0.8096 |
0.0000 |
|
0.0440 |
0.8084 |
0.0063 |
H2 |
-0.4805 |
1.7963 |
0.0000 |
|
0.0976 |
1.7936 |
-0.4805 |
Br3 |
0.0063 |
-0.0951 |
1.6424 |
|
1.6348 |
-0.1842 |
0.0063 |
Br4 |
0.0063 |
-0.0951 |
-1.6424 |
|
-1.6452 |
-0.0057 |
0.0063 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Br4 |
C1 |
|
1.1003 |
1.8751 |
1.8751 |
H2 |
1.1003 |
| 2.5518 |
2.5518 |
Br3 |
1.8751 |
2.5518 |
| 3.2849 |
Br4 |
1.8751 |
2.5518 |
3.2849 |
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Maximum atom distance is 3.2849Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Br4 |
122.307 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
115.637 |
|
H2 |
C1 |
Br4 |
115.637 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.