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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
BLYP/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6705 |
-0.1345 |
0.0000 |
|
0.3785 |
-0.5534 |
-0.1345 |
H2 |
-1.5960 |
0.4425 |
0.0000 |
|
0.9010 |
-1.3173 |
0.4425 |
Br3 |
0.8118 |
1.1303 |
0.0000 |
|
-0.4583 |
0.6701 |
1.1303 |
Cl4 |
-0.6705 |
-1.1528 |
1.4879 |
|
1.6066 |
0.2866 |
-1.1528 |
Cl5 |
-0.6705 |
-1.1528 |
-1.4879 |
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-0.8496 |
-1.3934 |
-1.1528 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.0906 |
1.9485 |
1.8030 |
1.8030 |
H2 |
1.0906 |
| 2.5041 |
2.3697 |
2.3697 |
Br3 |
1.9485 |
2.5041 |
| 3.1021 |
3.1021 |
Cl4 |
1.8030 |
2.3697 |
3.1021 |
| 2.9757 |
Cl5 |
1.8030 |
2.3697 |
3.1021 |
2.9757 |
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Maximum atom distance is 3.1021Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
111.506 |
|
Br3 |
C1 |
Cl5 |
111.506 |
Cl4 |
C1 |
Cl5 |
111.221 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
107.590 |
|
H2 |
C1 |
Cl4 |
107.385 |
H2 |
C1 |
Cl5 |
107.385 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.