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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 CHClBr2 (Methane, dibromochloro-)
1A' CS
1910171554
InChI=1S/CHBr2Cl/c2-1(3)4/h1H INChIKey=GATVIKZLVQHOMN-UHFFFAOYSA-N
MP2=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2319 |
0.5928 |
0.0000 |
|
-0.2942 |
0.5146 |
-0.2319 |
| H2 |
-1.1500 |
1.1527 |
0.0000 |
|
-0.5721 |
1.0008 |
-1.1500 |
| Cl3 |
1.1045 |
1.7282 |
0.0000 |
|
-0.8577 |
1.5004 |
1.1045 |
| Br4 |
-0.2319 |
-0.4870 |
1.5820 |
|
1.6151 |
0.3624 |
-0.2319 |
| Br5 |
-0.2319 |
-0.4870 |
-1.5820 |
|
-1.1318 |
-1.2079 |
-0.2319 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Cl3 |
Br4 |
Br5 |
| C1 |
|
1.0754 |
1.7536 |
1.9154 |
1.9154 |
| H2 |
1.0754 |
| 2.3268 |
2.4565 |
2.4565 |
| Cl3 |
1.7536 |
2.3268 |
| 3.0325 |
3.0325 |
| Br4 |
1.9154 |
2.4565 |
3.0325 |
| 3.1640 |
| Br5 |
1.9154 |
2.4565 |
3.0325 |
3.1640 |
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Maximum atom distance is 3.1640Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl3 |
C1 |
Br4 |
111.409 |
|
Cl3 |
C1 |
Br5 |
111.409 |
|
Br4 |
C1 |
Br5 |
111.370 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Cl3 |
108.269 |
|
H2 |
C1 |
Br4 |
107.070 |
|
H2 |
C1 |
Br5 |
107.070 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.