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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/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6778 |
-0.1399 |
0.0000 |
|
0.3834 |
-0.5589 |
-0.1399 |
H2 |
-1.5792 |
0.4630 |
0.0000 |
|
0.8933 |
-1.3022 |
0.4630 |
Br3 |
0.8197 |
1.1147 |
0.0000 |
|
-0.4637 |
0.6759 |
1.1147 |
Cl4 |
-0.6778 |
-1.1364 |
1.4726 |
|
1.5977 |
0.2742 |
-1.1364 |
Cl5 |
-0.6778 |
-1.1364 |
-1.4726 |
|
-0.8309 |
-1.3919 |
-1.1364 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.0845 |
1.9536 |
1.7781 |
1.7781 |
H2 |
1.0845 |
| 2.4858 |
2.3536 |
2.3536 |
Br3 |
1.9536 |
2.4858 |
| 3.0787 |
3.0787 |
Cl4 |
1.7781 |
2.3536 |
3.0787 |
| 2.9452 |
Cl5 |
1.7781 |
2.3536 |
3.0787 |
2.9452 |
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Maximum atom distance is 3.0787Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
111.096 |
|
Br3 |
C1 |
Cl5 |
111.096 |
Cl4 |
C1 |
Cl5 |
111.826 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
106.265 |
|
H2 |
C1 |
Cl4 |
108.155 |
H2 |
C1 |
Cl5 |
108.155 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.