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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
B3LYPultrafine/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6784 |
-0.1397 |
0.0000 |
|
0.3830 |
-0.5599 |
-0.1397 |
| H2 |
-1.5905 |
0.4566 |
0.0000 |
|
0.8981 |
-1.3126 |
0.4566 |
| Br3 |
0.8207 |
1.1240 |
0.0000 |
|
-0.4634 |
0.6774 |
1.1240 |
| Cl4 |
-0.6784 |
-1.1459 |
1.4742 |
|
1.5997 |
0.2725 |
-1.1459 |
| Cl5 |
-0.6784 |
-1.1459 |
-1.4742 |
|
-0.8336 |
-1.3923 |
-1.1459 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
| C1 |
|
1.0897 |
1.9607 |
1.7848 |
1.7848 |
| H2 |
1.0897 |
| 2.5019 |
2.3607 |
2.3607 |
| Br3 |
1.9607 |
2.5019 |
| 3.0940 |
3.0940 |
| Cl4 |
1.7848 |
2.3607 |
3.0940 |
| 2.9484 |
| Cl5 |
1.7848 |
2.3607 |
3.0940 |
2.9484 |
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Maximum atom distance is 3.0940Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br3 |
C1 |
Cl4 |
111.306 |
|
Br3 |
C1 |
Cl5 |
111.306 |
|
Cl4 |
C1 |
Cl5 |
111.370 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Br3 |
106.696 |
|
H2 |
C1 |
Cl4 |
107.967 |
|
H2 |
C1 |
Cl5 |
107.967 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.