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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
CCD/aug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6764 |
-0.1296 |
0.0000 |
|
0.3836 |
-0.5571 |
-0.1296 |
H2 |
-1.5914 |
0.4689 |
0.0000 |
|
0.9025 |
-1.3107 |
0.4689 |
Br3 |
0.8185 |
1.1122 |
0.0000 |
|
-0.4642 |
0.6741 |
1.1122 |
Cl4 |
-0.6764 |
-1.1358 |
1.4678 |
|
1.5925 |
0.2753 |
-1.1358 |
Cl5 |
-0.6764 |
-1.1358 |
-1.4678 |
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-0.8253 |
-1.3895 |
-1.1358 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.0933 |
1.9434 |
1.7796 |
1.7796 |
H2 |
1.0933 |
| 2.4943 |
2.3594 |
2.3594 |
Br3 |
1.9434 |
2.4943 |
| 3.0729 |
3.0729 |
Cl4 |
1.7796 |
2.3594 |
3.0729 |
| 2.9356 |
Cl5 |
1.7796 |
2.3594 |
3.0729 |
2.9356 |
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Maximum atom distance is 3.0729Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
111.180 |
|
Br3 |
C1 |
Cl5 |
111.180 |
Cl4 |
C1 |
Cl5 |
111.133 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
107.098 |
|
H2 |
C1 |
Cl4 |
108.030 |
H2 |
C1 |
Cl5 |
108.030 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.