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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
PBEPBEultrafine/daug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6757 |
-0.1440 |
0.0000 |
|
0.3789 |
-0.5595 |
-0.1440 |
H2 |
-1.5855 |
0.4556 |
0.0000 |
|
0.8890 |
-1.3128 |
0.4556 |
Br3 |
0.8176 |
1.1227 |
0.0000 |
|
-0.4584 |
0.6769 |
1.1227 |
Cl4 |
-0.6757 |
-1.1437 |
1.4690 |
|
1.5953 |
0.2642 |
-1.1437 |
Cl5 |
-0.6757 |
-1.1437 |
-1.4690 |
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-0.8375 |
-1.3832 |
-1.1437 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.0896 |
1.9582 |
1.7769 |
1.7769 |
H2 |
1.0896 |
| 2.4939 |
2.3545 |
2.3545 |
Br3 |
1.9582 |
2.4939 |
| 3.0862 |
3.0862 |
Cl4 |
1.7769 |
2.3545 |
3.0862 |
| 2.9380 |
Cl5 |
1.7769 |
2.3545 |
3.0862 |
2.9380 |
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Maximum atom distance is 3.0862Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
111.343 |
|
Br3 |
C1 |
Cl5 |
111.343 |
Cl4 |
C1 |
Cl5 |
111.525 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
106.306 |
|
H2 |
C1 |
Cl4 |
108.036 |
H2 |
C1 |
Cl5 |
108.036 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.