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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
B3LYP/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6901 |
-0.1235 |
0.0000 |
|
0.3940 |
-0.5666 |
-0.1235 |
| H2 |
-1.6028 |
0.4586 |
0.0000 |
|
0.9151 |
-1.3159 |
0.4586 |
| Br3 |
0.8345 |
1.1413 |
0.0000 |
|
-0.4764 |
0.6851 |
1.1413 |
| Cl4 |
-0.6901 |
-1.1666 |
1.5248 |
|
1.6458 |
0.3040 |
-1.1666 |
| Cl5 |
-0.6901 |
-1.1666 |
-1.5248 |
|
-0.8579 |
-1.4371 |
-1.1666 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
| C1 |
|
1.0826 |
1.9810 |
1.8474 |
1.8474 |
| H2 |
1.0826 |
| 2.5311 |
2.4082 |
2.4082 |
| Br3 |
1.9810 |
2.5311 |
| 3.1584 |
3.1584 |
| Cl4 |
1.8474 |
2.4082 |
3.1584 |
| 3.0496 |
| Cl5 |
1.8474 |
2.4082 |
3.1584 |
3.0496 |
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Maximum atom distance is 3.1584Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br3 |
C1 |
Cl4 |
111.131 |
|
Br3 |
C1 |
Cl5 |
111.131 |
|
Cl4 |
C1 |
Cl5 |
111.252 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Br3 |
107.787 |
|
H2 |
C1 |
Cl4 |
107.675 |
|
H2 |
C1 |
Cl5 |
107.675 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.