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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
BLYP/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0073 |
0.8276 |
0.0000 |
|
0.0588 |
0.8255 |
0.0073 |
H2 |
-0.5527 |
1.7862 |
0.0000 |
|
0.1268 |
1.7817 |
-0.5527 |
Br3 |
0.0073 |
-0.0965 |
1.6617 |
|
1.6507 |
-0.2142 |
0.0073 |
Br4 |
0.0073 |
-0.0965 |
-1.6617 |
|
-1.6644 |
0.0218 |
0.0073 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Br4 |
C1 |
|
1.1102 |
1.9014 |
1.9014 |
H2 |
1.1102 |
| 2.5728 |
2.5728 |
Br3 |
1.9014 |
2.5728 |
| 3.3234 |
Br4 |
1.9014 |
2.5728 |
3.3234 |
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Maximum atom distance is 3.3234Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Br4 |
121.843 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
114.812 |
|
H2 |
C1 |
Br4 |
114.812 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.