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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
HSEh1PBE/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6741 |
-0.1333 |
0.0000 |
|
0.3818 |
-0.5556 |
-0.1333 |
| H2 |
-1.5858 |
0.4662 |
0.0000 |
|
0.8982 |
-1.3070 |
0.4662 |
| Br3 |
0.8158 |
1.1081 |
0.0000 |
|
-0.4620 |
0.6723 |
1.1081 |
| Cl4 |
-0.6741 |
-1.1309 |
1.4594 |
|
1.5846 |
0.2710 |
-1.1309 |
| Cl5 |
-0.6741 |
-1.1309 |
-1.4594 |
|
-0.8209 |
-1.3822 |
-1.1309 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
| C1 |
|
1.0911 |
1.9393 |
1.7678 |
1.7678 |
| H2 |
1.0911 |
| 2.4859 |
2.3477 |
2.3477 |
| Br3 |
1.9393 |
2.4859 |
| 3.0598 |
3.0598 |
| Cl4 |
1.7678 |
2.3477 |
3.0598 |
| 2.9188 |
| Cl5 |
1.7678 |
2.3477 |
3.0598 |
2.9188 |
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Maximum atom distance is 3.0598Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br3 |
C1 |
Cl4 |
111.176 |
|
Br3 |
C1 |
Cl5 |
111.176 |
|
Cl4 |
C1 |
Cl5 |
111.290 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Br3 |
106.875 |
|
H2 |
C1 |
Cl4 |
108.061 |
|
H2 |
C1 |
Cl5 |
108.061 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.