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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
MP3/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6734 |
-0.1382 |
0.0000 |
|
0.3921 |
-0.5475 |
-0.1382 |
H2 |
-1.5885 |
0.4597 |
0.0000 |
|
0.9248 |
-1.2915 |
0.4597 |
Br3 |
0.8150 |
1.1185 |
0.0000 |
|
-0.4745 |
0.6626 |
1.1185 |
Cl4 |
-0.6734 |
-1.1405 |
1.4675 |
|
1.5852 |
0.3068 |
-1.1405 |
Cl5 |
-0.6734 |
-1.1405 |
-1.4675 |
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-0.8011 |
-1.4019 |
-1.1405 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.0930 |
1.9480 |
1.7772 |
1.7772 |
H2 |
1.0930 |
| 2.4921 |
2.3562 |
2.3562 |
Br3 |
1.9480 |
2.4921 |
| 3.0777 |
3.0777 |
Cl4 |
1.7772 |
2.3562 |
3.0777 |
| 2.9350 |
Cl5 |
1.7772 |
2.3562 |
3.0777 |
2.9350 |
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Maximum atom distance is 3.0777Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
111.337 |
|
Br3 |
C1 |
Cl5 |
111.337 |
Cl4 |
C1 |
Cl5 |
111.332 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
106.664 |
|
H2 |
C1 |
Cl4 |
107.970 |
H2 |
C1 |
Cl5 |
107.970 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.