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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
TPSSh/aug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6802 |
-0.1326 |
0.0000 |
|
0.3860 |
-0.5601 |
-0.1326 |
H2 |
-1.5895 |
0.4680 |
0.0000 |
|
0.9020 |
-1.3088 |
0.4680 |
Br3 |
0.8228 |
1.1143 |
0.0000 |
|
-0.4669 |
0.6775 |
1.1143 |
Cl4 |
-0.6802 |
-1.1375 |
1.4692 |
|
1.5957 |
0.2737 |
-1.1375 |
Cl5 |
-0.6802 |
-1.1375 |
-1.4692 |
|
-0.8237 |
-1.3938 |
-1.1375 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.0898 |
1.9529 |
1.7800 |
1.7800 |
H2 |
1.0898 |
| 2.4974 |
2.3586 |
2.3586 |
Br3 |
1.9529 |
2.4974 |
| 3.0803 |
3.0803 |
Cl4 |
1.7800 |
2.3586 |
3.0803 |
| 2.9385 |
Cl5 |
1.7800 |
2.3586 |
3.0803 |
2.9385 |
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Maximum atom distance is 3.0803Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
111.128 |
|
Br3 |
C1 |
Cl5 |
111.128 |
Cl4 |
C1 |
Cl5 |
111.262 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
106.872 |
|
H2 |
C1 |
Cl4 |
108.128 |
H2 |
C1 |
Cl5 |
108.128 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.