|
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
B3PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6719 |
-0.1434 |
0.0000 |
|
0.3888 |
-0.5480 |
-0.1434 |
| H2 |
-1.5862 |
0.4570 |
0.0000 |
|
0.9178 |
-1.2937 |
0.4570 |
| Br3 |
0.8133 |
1.1194 |
0.0000 |
|
-0.4706 |
0.6633 |
1.1194 |
| Cl4 |
-0.6719 |
-1.1404 |
1.4662 |
|
1.5847 |
0.3003 |
-1.1404 |
| Cl5 |
-0.6719 |
-1.1404 |
-1.4662 |
|
-0.8071 |
-1.3964 |
-1.1404 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
| C1 |
|
1.0938 |
1.9495 |
1.7731 |
1.7731 |
| H2 |
1.0938 |
| 2.4892 |
2.3532 |
2.3532 |
| Br3 |
1.9495 |
2.4892 |
| 3.0761 |
3.0761 |
| Cl4 |
1.7731 |
2.3532 |
3.0761 |
| 2.9325 |
| Cl5 |
1.7731 |
2.3532 |
3.0761 |
2.9325 |
|
Maximum atom distance is 3.0761Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br3 |
C1 |
Cl4 |
111.361 |
|
Br3 |
C1 |
Cl5 |
111.361 |
|
Cl4 |
C1 |
Cl5 |
111.571 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Br3 |
106.329 |
|
H2 |
C1 |
Cl4 |
107.980 |
|
H2 |
C1 |
Cl5 |
107.980 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.