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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
PBEPBE/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6710 |
-0.1556 |
0.0000 |
|
0.3540 |
-0.5701 |
-0.1556 |
| H2 |
-1.5856 |
0.4395 |
0.0000 |
|
0.8364 |
-1.3470 |
0.4395 |
| Br3 |
0.8122 |
1.1356 |
0.0000 |
|
-0.4284 |
0.6900 |
1.1356 |
| Cl4 |
-0.6710 |
-1.1545 |
1.4759 |
|
1.6078 |
0.2085 |
-1.1545 |
| Cl5 |
-0.6710 |
-1.1545 |
-1.4759 |
|
-0.8999 |
-1.3486 |
-1.1545 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
| C1 |
|
1.0911 |
1.9665 |
1.7821 |
1.7821 |
| H2 |
1.0911 |
| 2.4968 |
2.3570 |
2.3570 |
| Br3 |
1.9665 |
2.4968 |
| 3.1020 |
3.1020 |
| Cl4 |
1.7821 |
2.3570 |
3.1020 |
| 2.9518 |
| Cl5 |
1.7821 |
2.3570 |
3.1020 |
2.9518 |
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Maximum atom distance is 3.1020Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br3 |
C1 |
Cl4 |
111.594 |
|
Br3 |
C1 |
Cl5 |
111.594 |
|
Cl4 |
C1 |
Cl5 |
111.822 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Br3 |
105.907 |
|
H2 |
C1 |
Cl4 |
107.799 |
|
H2 |
C1 |
Cl5 |
107.799 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.