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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 CHBrCl2 (Methane, bromodichloro-)
1A' CS
1910171554
InChI=1S/CHBrCl2/c2-1(3)4/h1H INChIKey=FMWLUWPQPKEARP-UHFFFAOYSA-N
B97D3/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6772 |
-0.1534 |
0.0000 |
|
0.3822 |
-0.5590 |
-0.1534 |
| H2 |
-1.5843 |
0.4421 |
0.0000 |
|
0.8941 |
-1.3079 |
0.4421 |
| Br3 |
0.8192 |
1.1374 |
0.0000 |
|
-0.4623 |
0.6763 |
1.1374 |
| Cl4 |
-0.6772 |
-1.1568 |
1.4817 |
|
1.6053 |
0.2772 |
-1.1568 |
| Cl5 |
-0.6772 |
-1.1568 |
-1.4817 |
|
-0.8410 |
-1.3952 |
-1.1568 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
| C1 |
|
1.0851 |
1.9762 |
1.7894 |
1.7894 |
| H2 |
1.0851 |
| 2.5021 |
2.3610 |
2.3610 |
| Br3 |
1.9762 |
2.5021 |
| 3.1141 |
3.1141 |
| Cl4 |
1.7894 |
2.3610 |
3.1141 |
| 2.9633 |
| Cl5 |
1.7894 |
2.3610 |
3.1141 |
2.9633 |
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Maximum atom distance is 3.1141Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br3 |
C1 |
Cl4 |
111.484 |
|
Br3 |
C1 |
Cl5 |
111.484 |
|
Cl4 |
C1 |
Cl5 |
111.790 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Br3 |
105.935 |
|
H2 |
C1 |
Cl4 |
107.921 |
|
H2 |
C1 |
Cl5 |
107.921 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.