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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
B97D3/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6783 |
-0.1507 |
0.0000 |
|
0.3825 |
-0.5602 |
-0.1507 |
| H2 |
-1.5818 |
0.4488 |
0.0000 |
|
0.8919 |
-1.3063 |
0.4488 |
| Br3 |
0.8204 |
1.1293 |
0.0000 |
|
-0.4626 |
0.6776 |
1.1293 |
| Cl4 |
-0.6783 |
-1.1491 |
1.4720 |
|
1.5981 |
0.2698 |
-1.1491 |
| Cl5 |
-0.6783 |
-1.1491 |
-1.4720 |
|
-0.8332 |
-1.3902 |
-1.1491 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
| C1 |
|
1.0843 |
1.9709 |
1.7786 |
1.7786 |
| H2 |
1.0843 |
| 2.4967 |
2.3529 |
2.3529 |
| Br3 |
1.9709 |
2.4967 |
| 3.0990 |
3.0990 |
| Cl4 |
1.7786 |
2.3529 |
3.0990 |
| 2.9440 |
| Cl5 |
1.7786 |
2.3529 |
3.0990 |
2.9440 |
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Maximum atom distance is 3.0990Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br3 |
C1 |
Cl4 |
111.379 |
|
Br3 |
C1 |
Cl5 |
111.379 |
|
Cl4 |
C1 |
Cl5 |
111.706 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Br3 |
105.935 |
|
H2 |
C1 |
Cl4 |
108.081 |
|
H2 |
C1 |
Cl5 |
108.081 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.