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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 CBr2Cl2 (dibromodichloromethane)
1A1 C2V
1910171554
InChI=1S/CBr2Cl2/c2-1(3,4)5 INChIKey=IHUREIPXVFKEDT-UHFFFAOYSA-N
PBEPBE/6-31G(2df,p)
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.3897 |
|
0.0000 |
0.3897 |
0.0000 |
Cl2 |
0.0000 |
1.4566 |
1.4233 |
|
0.0000 |
1.4233 |
1.4566 |
Cl3 |
0.0000 |
-1.4566 |
1.4233 |
|
0.0000 |
1.4233 |
-1.4566 |
Br4 |
1.5764 |
0.0000 |
-0.7247 |
|
1.5764 |
-0.7247 |
0.0000 |
Br5 |
-1.5764 |
0.0000 |
-0.7247 |
|
-1.5764 |
-0.7247 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
Cl3 |
Br4 |
Br5 |
C1 |
| 1.7861 |
1.7861 |
1.9306 |
1.9306 |
Cl2 |
1.7861 |
| 2.9132 |
3.0366 |
3.0366 |
Cl3 |
1.7861 |
2.9132 |
| 3.0366 |
3.0366 |
Br4 |
1.9306 |
3.0366 |
3.0366 |
| 3.1528 |
Br5 |
1.9306 |
3.0366 |
3.0366 |
3.1528 |
|
Maximum atom distance is 3.1528Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
C1 |
Cl3 |
109.279 |
|
Cl2 |
C1 |
Br4 |
109.516 |
Cl2 |
C1 |
Br5 |
109.516 |
|
Cl3 |
C1 |
Br4 |
109.516 |
Cl3 |
C1 |
Br5 |
109.516 |
|
Br4 |
C1 |
Br5 |
109.483 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.