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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/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6906 |
-0.1187 |
0.0000 |
|
0.3928 |
-0.5681 |
-0.1187 |
| H2 |
-1.5818 |
0.4965 |
0.0000 |
|
0.8997 |
-1.3010 |
0.4965 |
| Br3 |
0.8345 |
1.0973 |
0.0000 |
|
-0.4746 |
0.6864 |
1.0973 |
| Cl4 |
-0.6906 |
-1.1232 |
1.4614 |
|
1.5948 |
0.2632 |
-1.1232 |
| Cl5 |
-0.6906 |
-1.1232 |
-1.4614 |
|
-0.8092 |
-1.3993 |
-1.1232 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
| C1 |
|
1.0829 |
1.9506 |
1.7734 |
1.7734 |
| H2 |
1.0829 |
| 2.4899 |
2.3566 |
2.3566 |
| Br3 |
1.9506 |
2.4899 |
| 3.0647 |
3.0647 |
| Cl4 |
1.7734 |
2.3566 |
3.0647 |
| 2.9229 |
| Cl5 |
1.7734 |
2.3566 |
3.0647 |
2.9229 |
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Maximum atom distance is 3.0647Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br3 |
C1 |
Cl4 |
110.679 |
|
Br3 |
C1 |
Cl5 |
110.679 |
|
Cl4 |
C1 |
Cl5 |
110.996 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Br3 |
106.813 |
|
H2 |
C1 |
Cl4 |
108.773 |
|
H2 |
C1 |
Cl5 |
108.773 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.