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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 CHClBr2 (Methane, dibromochloro-)
1A' CS
1910171554
InChI=1S/CHBr2Cl/c2-1(3)4/h1H INChIKey=GATVIKZLVQHOMN-UHFFFAOYSA-N
CCD/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2323 |
0.6115 |
0.0000 |
|
-0.3162 |
0.5234 |
-0.2323 |
| H2 |
-1.1634 |
1.1602 |
0.0000 |
|
-0.6000 |
0.9930 |
-1.1634 |
| Cl3 |
1.1067 |
1.7528 |
0.0000 |
|
-0.9064 |
1.5002 |
1.1067 |
| Br4 |
-0.2323 |
-0.4947 |
1.6017 |
|
1.6267 |
0.4050 |
-0.2323 |
| Br5 |
-0.2323 |
-0.4947 |
-1.6017 |
|
-1.1151 |
-1.2517 |
-0.2323 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Cl3 |
Br4 |
Br5 |
| C1 |
|
1.0809 |
1.7594 |
1.9466 |
1.9466 |
| H2 |
1.0809 |
| 2.3462 |
2.4842 |
2.4842 |
| Cl3 |
1.7594 |
2.3462 |
| 3.0675 |
3.0675 |
| Br4 |
1.9466 |
2.4842 |
3.0675 |
| 3.2035 |
| Br5 |
1.9466 |
2.4842 |
3.0675 |
3.2035 |
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Maximum atom distance is 3.2035Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl3 |
C1 |
Br4 |
111.630 |
|
Cl3 |
C1 |
Br5 |
111.630 |
|
Br4 |
C1 |
Br5 |
110.743 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Cl3 |
109.046 |
|
H2 |
C1 |
Br4 |
106.768 |
|
H2 |
C1 |
Br5 |
106.768 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.