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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
B2PLYP=FULL/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6748 |
-0.1405 |
0.0000 |
|
0.3920 |
-0.5492 |
-0.1405 |
H2 |
-1.5882 |
0.4580 |
0.0000 |
|
0.9226 |
-1.2928 |
0.4580 |
Br3 |
0.8165 |
1.1214 |
0.0000 |
|
-0.4743 |
0.6646 |
1.1214 |
Cl4 |
-0.6748 |
-1.1430 |
1.4703 |
|
1.5887 |
0.3048 |
-1.1430 |
Cl5 |
-0.6748 |
-1.1430 |
-1.4703 |
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-0.8048 |
-1.4033 |
-1.1430 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.0921 |
1.9536 |
1.7795 |
1.7795 |
H2 |
1.0921 |
| 2.4946 |
2.3578 |
2.3578 |
Br3 |
1.9536 |
2.4946 |
| 3.0844 |
3.0844 |
Cl4 |
1.7795 |
2.3578 |
3.0844 |
| 2.9405 |
Cl5 |
1.7795 |
2.3578 |
3.0844 |
2.9405 |
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Maximum atom distance is 3.0844Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
111.340 |
|
Br3 |
C1 |
Cl5 |
111.340 |
Cl4 |
C1 |
Cl5 |
111.422 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
106.529 |
|
H2 |
C1 |
Cl4 |
107.984 |
H2 |
C1 |
Cl5 |
107.984 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.