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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 CH2BrCH2Cl (1-bromo-2-chloroethane)
1A' CS
1910171554
InChI=1S/C2H4BrCl/c3-1-2-4/h1-2H2 INChIKey=IBYHHJPAARCAIE-UHFFFAOYSA-N
CCSD(T)/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6448 |
0.0000 |
|
-0.1887 |
-0.6165 |
0.0000 |
| C2 |
1.2439 |
-0.2354 |
0.0000 |
|
-1.1205 |
0.5892 |
0.0000 |
| Br3 |
-1.6014 |
-0.4907 |
0.0000 |
|
1.6749 |
0.0005 |
0.0000 |
| Cl4 |
2.7124 |
0.8181 |
0.0000 |
|
-2.8331 |
0.0116 |
0.0000 |
| H5 |
-0.0487 |
1.2758 |
0.9016 |
|
-0.3268 |
-1.2342 |
0.9016 |
| H6 |
-0.0487 |
1.2758 |
-0.9016 |
|
-0.3268 |
-1.2342 |
-0.9016 |
| H7 |
1.2863 |
-0.8703 |
0.8999 |
|
-0.9752 |
1.2087 |
0.8999 |
| H8 |
1.2863 |
-0.8703 |
-0.8999 |
|
-0.9752 |
1.2087 |
-0.8999 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5238 |
1.9631 |
2.7179 |
1.1016 |
1.1016 |
2.1817 |
2.1817 |
| C2 |
1.5238 |
| 2.8567 |
1.8073 |
2.1835 |
2.1835 |
1.1021 |
1.1021 |
| Br3 |
1.9631 |
2.8567 |
| 4.5080 |
2.5188 |
2.5188 |
3.0484 |
3.0484 |
| Cl4 |
2.7179 |
1.8073 |
4.5080 |
| 2.9405 |
2.9405 |
2.3863 |
2.3863 |
| H5 |
1.1016 |
2.1835 |
2.5188 |
2.9405 |
| 1.8033 |
2.5275 |
3.1038 |
| H6 |
1.1016 |
2.1835 |
2.5188 |
2.9405 |
1.8033 |
| 3.1038 |
2.5275 |
| H7 |
2.1817 |
1.1021 |
3.0484 |
2.3863 |
2.5275 |
3.1038 |
| 1.7998 |
| H8 |
2.1817 |
1.1021 |
3.0484 |
2.3863 |
3.1038 |
2.5275 |
1.7998 |
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Maximum atom distance is 4.5080Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
109.061 |
|
C2 |
C1 |
Br3 |
109.379 |
|
C2 |
C1 |
Cl4 |
38.940 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.355 |
|
C1 |
C2 |
H8 |
111.355 |
|
C2 |
C1 |
H6 |
111.531 |
|
Br3 |
C1 |
H5 |
107.172 |
|
Br3 |
C1 |
H6 |
107.172 |
|
Cl4 |
C2 |
H7 |
107.731 |
|
Cl4 |
C2 |
H8 |
107.731 |
|
H5 |
C1 |
H6 |
109.863 |
|
H7 |
C2 |
H8 |
109.470 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.