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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CHBrCl2 (Methane, bromodichloro-)
1A' CS
1910171554
InChI=1S/CHBrCl2/c2-1(3)4/h1H INChIKey=FMWLUWPQPKEARP-UHFFFAOYSA-N
HF/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6687 |
-0.1390 |
0.0000 |
|
-0.4930 |
0.0000 |
-0.4728 |
| H2 |
-1.5629 |
0.4522 |
0.0000 |
|
-0.5113 |
0.0000 |
-1.5446 |
| Br3 |
0.8089 |
1.1062 |
0.0000 |
|
1.3698 |
0.0000 |
0.0412 |
| Cl4 |
-0.6687 |
-1.1275 |
1.4557 |
|
-1.3081 |
1.4557 |
0.0865 |
| Cl5 |
-0.6687 |
-1.1275 |
-1.4557 |
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-1.3081 |
-1.4557 |
0.0865 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
| C1 |
|
1.0720 |
1.9324 |
1.7596 |
1.7596 |
| H2 |
1.0720 |
| 2.4603 |
2.3268 |
2.3268 |
| Br3 |
1.9324 |
2.4603 |
| 3.0483 |
3.0483 |
| Cl4 |
1.7596 |
2.3268 |
3.0483 |
| 2.9114 |
| Cl5 |
1.7596 |
2.3268 |
3.0483 |
2.9114 |
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Maximum atom distance is 3.0483Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br3 |
C1 |
Cl4 |
111.223 |
|
Br3 |
C1 |
Cl5 |
111.223 |
|
Cl4 |
C1 |
Cl5 |
111.644 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Br3 |
106.405 |
|
H2 |
C1 |
Cl4 |
108.050 |
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H2 |
C1 |
Cl5 |
108.050 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.