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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
TPSSh/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6893 |
-0.1209 |
0.0000 |
|
0.3950 |
-0.5649 |
-0.1209 |
| H2 |
-1.6012 |
0.4628 |
0.0000 |
|
0.9176 |
-1.3122 |
0.4628 |
| Br3 |
0.8335 |
1.1358 |
0.0000 |
|
-0.4776 |
0.6831 |
1.1358 |
| Cl4 |
-0.6893 |
-1.1615 |
1.5227 |
|
1.6429 |
0.3077 |
-1.1615 |
| Cl5 |
-0.6893 |
-1.1615 |
-1.5227 |
|
-0.8529 |
-1.4375 |
-1.1615 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
| C1 |
|
1.0827 |
1.9745 |
1.8443 |
1.8443 |
| H2 |
1.0827 |
| 2.5261 |
2.4060 |
2.4060 |
| Br3 |
1.9745 |
2.5261 |
| 3.1489 |
3.1489 |
| Cl4 |
1.8443 |
2.4060 |
3.1489 |
| 3.0454 |
| Cl5 |
1.8443 |
2.4060 |
3.1489 |
3.0454 |
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Maximum atom distance is 3.1489Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br3 |
C1 |
Cl4 |
111.047 |
|
Br3 |
C1 |
Cl5 |
111.047 |
|
Cl4 |
C1 |
Cl5 |
111.302 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Br3 |
107.846 |
|
H2 |
C1 |
Cl4 |
107.709 |
|
H2 |
C1 |
Cl5 |
107.709 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.