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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
LSDA/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6830 |
-0.1168 |
0.0000 |
|
0.3948 |
-0.5573 |
-0.1168 |
H2 |
-1.6013 |
0.4780 |
0.0000 |
|
0.9255 |
-1.3067 |
0.4780 |
Br3 |
0.8263 |
1.1189 |
0.0000 |
|
-0.4776 |
0.6743 |
1.1189 |
Cl4 |
-0.6830 |
-1.1452 |
1.5048 |
|
1.6228 |
0.3124 |
-1.1452 |
Cl5 |
-0.6830 |
-1.1452 |
-1.5048 |
|
-0.8333 |
-1.4271 |
-1.1452 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.0941 |
1.9506 |
1.8227 |
1.8227 |
H2 |
1.0941 |
| 2.5107 |
2.3964 |
2.3964 |
Br3 |
1.9506 |
2.5107 |
| 3.1094 |
3.1094 |
Cl4 |
1.8227 |
2.3964 |
3.1094 |
| 3.0096 |
Cl5 |
1.8227 |
2.3964 |
3.1094 |
3.0096 |
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Maximum atom distance is 3.1094Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
110.943 |
|
Br3 |
C1 |
Cl5 |
110.943 |
Cl4 |
C1 |
Cl5 |
111.300 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
107.763 |
|
H2 |
C1 |
Cl4 |
107.863 |
H2 |
C1 |
Cl5 |
107.863 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.