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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/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6414 |
-0.1232 |
0.0000 |
|
0.3597 |
-0.5310 |
-0.1232 |
H2 |
-1.6330 |
0.3926 |
0.0000 |
|
0.9159 |
-1.3519 |
0.3926 |
Br3 |
0.7797 |
1.1732 |
0.0000 |
|
-0.4373 |
0.6455 |
1.1732 |
Cl4 |
-0.6414 |
-1.1975 |
1.5226 |
|
1.6203 |
0.3230 |
-1.1975 |
Cl5 |
-0.6414 |
-1.1975 |
-1.5226 |
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-0.9008 |
-1.3850 |
-1.1975 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.1177 |
1.9235 |
1.8635 |
1.8635 |
H2 |
1.1177 |
| 2.5358 |
2.4146 |
2.4146 |
Br3 |
1.9235 |
2.5358 |
| 3.1556 |
3.1556 |
Cl4 |
1.8635 |
2.4146 |
3.1556 |
| 3.0452 |
Cl5 |
1.8635 |
2.4146 |
3.1556 |
3.0452 |
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Maximum atom distance is 3.1556Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
112.865 |
|
Br3 |
C1 |
Cl5 |
112.865 |
Cl4 |
C1 |
Cl5 |
109.586 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
110.143 |
|
H2 |
C1 |
Cl4 |
105.430 |
H2 |
C1 |
Cl5 |
105.430 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.