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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
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6607 |
0.0000 |
|
0.1827 |
0.6350 |
0.0000 |
| C2 |
1.2304 |
-0.2262 |
0.0000 |
|
1.1198 |
-0.5576 |
0.0000 |
| Br3 |
-1.5998 |
-0.4953 |
0.0000 |
|
-1.6744 |
-0.0336 |
0.0000 |
| Cl4 |
2.7173 |
0.8165 |
0.0000 |
|
2.8372 |
0.0332 |
0.0000 |
| H5 |
-0.0632 |
1.2850 |
0.9010 |
|
0.2946 |
1.2524 |
0.9010 |
| H6 |
-0.0632 |
1.2850 |
-0.9010 |
|
0.2946 |
1.2524 |
-0.9010 |
| H7 |
1.2719 |
-0.8600 |
0.8975 |
|
0.9845 |
-1.1782 |
0.8975 |
| H8 |
1.2719 |
-0.8600 |
-0.8975 |
|
0.9845 |
-1.1782 |
-0.8975 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5167 |
1.9738 |
2.7218 |
1.0980 |
1.0980 |
2.1762 |
2.1762 |
| C2 |
1.5167 |
| 2.8430 |
1.8161 |
2.1838 |
2.1838 |
1.0995 |
1.0995 |
| Br3 |
1.9738 |
2.8430 |
| 4.5121 |
2.5185 |
2.5185 |
3.0308 |
3.0308 |
| Cl4 |
2.7218 |
1.8161 |
4.5121 |
| 2.9602 |
2.9602 |
2.3886 |
2.3886 |
| H5 |
1.0980 |
2.1838 |
2.5185 |
2.9602 |
| 1.8021 |
2.5266 |
3.1013 |
| H6 |
1.0980 |
2.1838 |
2.5185 |
2.9602 |
1.8021 |
| 3.1013 |
2.5266 |
| H7 |
2.1762 |
1.0995 |
3.0308 |
2.3886 |
2.5266 |
3.1013 |
| 1.7949 |
| H8 |
2.1762 |
1.0995 |
3.0308 |
2.3886 |
3.1013 |
2.5266 |
1.7949 |
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Maximum atom distance is 4.5121Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
109.177 |
|
C2 |
C1 |
Br3 |
108.362 |
|
C2 |
C1 |
Cl4 |
39.066 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.578 |
|
C1 |
C2 |
H8 |
111.578 |
|
C2 |
C1 |
H6 |
112.282 |
|
Br3 |
C1 |
H5 |
106.639 |
|
Br3 |
C1 |
H6 |
106.639 |
|
Cl4 |
C2 |
H7 |
107.457 |
|
Cl4 |
C2 |
H8 |
107.457 |
|
H5 |
C1 |
H6 |
110.295 |
|
H7 |
C2 |
H8 |
109.420 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.