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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
HF/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6594 |
-0.1266 |
0.0000 |
|
0.3717 |
-0.5446 |
-0.1266 |
H2 |
-1.5660 |
0.4453 |
0.0000 |
|
0.8828 |
-1.2934 |
0.4453 |
Br3 |
0.7983 |
1.1007 |
0.0000 |
|
-0.4501 |
0.6594 |
1.1007 |
Cl4 |
-0.6594 |
-1.1238 |
1.4524 |
|
1.5713 |
0.2741 |
-1.1238 |
Cl5 |
-0.6594 |
-1.1238 |
-1.4524 |
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-0.8278 |
-1.3634 |
-1.1238 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.0719 |
1.9055 |
1.7617 |
1.7617 |
H2 |
1.0719 |
| 2.4534 |
2.3223 |
2.3223 |
Br3 |
1.9055 |
2.4534 |
| 3.0302 |
3.0302 |
Cl4 |
1.7617 |
2.3223 |
3.0302 |
| 2.9047 |
Cl5 |
1.7617 |
2.3223 |
3.0302 |
2.9047 |
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Maximum atom distance is 3.0302Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
111.380 |
|
Br3 |
C1 |
Cl5 |
111.380 |
Cl4 |
C1 |
Cl5 |
111.053 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
107.660 |
|
H2 |
C1 |
Cl4 |
107.578 |
H2 |
C1 |
Cl5 |
107.578 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.