|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CHBrCl2 (Methane, bromodichloro-)
1A' CS
1910171554
InChI=1S/CHBrCl2/c2-1(3)4/h1H INChIKey=FMWLUWPQPKEARP-UHFFFAOYSA-N
CCSD/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6684 |
-0.1450 |
0.0000 |
|
0.3779 |
-0.5513 |
-0.1450 |
| H2 |
-1.5791 |
0.4452 |
0.0000 |
|
0.8928 |
-1.3025 |
0.4452 |
| Br3 |
0.8090 |
1.1195 |
0.0000 |
|
-0.4574 |
0.6673 |
1.1195 |
| Cl4 |
-0.6684 |
-1.1400 |
1.4624 |
|
1.5842 |
0.2755 |
-1.1400 |
| Cl5 |
-0.6684 |
-1.1400 |
-1.4624 |
|
-0.8284 |
-1.3781 |
-1.1400 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
| C1 |
|
1.0852 |
1.9447 |
1.7688 |
1.7688 |
| H2 |
1.0852 |
| 2.4815 |
2.3411 |
2.3411 |
| Br3 |
1.9447 |
2.4815 |
| 3.0703 |
3.0703 |
| Cl4 |
1.7688 |
2.3411 |
3.0703 |
| 2.9248 |
| Cl5 |
1.7688 |
2.3411 |
3.0703 |
2.9248 |
|
Maximum atom distance is 3.0703Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br3 |
C1 |
Cl4 |
111.455 |
|
Br3 |
C1 |
Cl5 |
111.455 |
|
Cl4 |
C1 |
Cl5 |
111.541 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Br3 |
106.494 |
|
H2 |
C1 |
Cl4 |
107.813 |
|
H2 |
C1 |
Cl5 |
107.813 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.