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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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.6643 |
-0.1301 |
0.0000 |
| H2 |
-1.5831 |
0.4457 |
0.0000 |
| Br3 |
0.8045 |
1.1141 |
0.0000 |
| Cl4 |
-0.6643 |
-1.1370 |
1.4695 |
| Cl5 |
-0.6643 |
-1.1370 |
-1.4695 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
| C1 |
|
1.0842 |
1.9249 |
1.7814 |
1.7814 |
| H2 |
1.0842 |
| 2.4794 |
2.3470 |
2.3470 |
| Br3 |
1.9249 |
2.4794 |
| 3.0634 |
3.0634 |
| Cl4 |
1.7814 |
2.3470 |
3.0634 |
| 2.9390 |
| Cl5 |
1.7814 |
2.3470 |
3.0634 |
2.9390 |
|
Maximum atom distance is 3.0634Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.