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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
HF/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6545 |
0.0000 |
|
0.2061 |
0.6212 |
0.0000 |
| C2 |
1.2535 |
-0.1955 |
0.0000 |
|
1.1281 |
-0.5803 |
0.0000 |
| Br3 |
-1.6163 |
-0.5670 |
0.0000 |
|
-1.7126 |
-0.0291 |
0.0000 |
| Cl4 |
2.7372 |
0.9511 |
0.0000 |
|
2.8974 |
0.0407 |
0.0000 |
| H5 |
-0.0922 |
1.2557 |
0.8849 |
|
0.3079 |
1.2209 |
0.8849 |
| H6 |
-0.0922 |
1.2557 |
-0.8849 |
|
0.3079 |
1.2209 |
-0.8849 |
| H7 |
1.3513 |
-0.7950 |
0.8852 |
|
1.0322 |
-1.1801 |
0.8852 |
| H8 |
1.3513 |
-0.7950 |
-0.8852 |
|
1.0322 |
-1.1801 |
-0.8852 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5145 |
2.0259 |
2.7532 |
1.0738 |
1.0738 |
2.1704 |
2.1704 |
| C2 |
1.5145 |
| 2.8937 |
1.8751 |
2.1679 |
2.1679 |
1.0735 |
1.0735 |
| Br3 |
2.0259 |
2.8937 |
| 4.6105 |
2.5353 |
2.5353 |
3.1052 |
3.1052 |
| Cl4 |
2.7532 |
1.8751 |
4.6105 |
| 2.9801 |
2.9801 |
2.3985 |
2.3985 |
| H5 |
1.0738 |
2.1679 |
2.5353 |
2.9801 |
| 1.7698 |
2.5078 |
3.0696 |
| H6 |
1.0738 |
2.1679 |
2.5353 |
2.9801 |
1.7698 |
| 3.0696 |
2.5078 |
| H7 |
2.1704 |
1.0735 |
3.1052 |
2.3985 |
2.5078 |
3.0696 |
| 1.7703 |
| H8 |
2.1704 |
1.0735 |
3.1052 |
2.3985 |
3.0696 |
2.5078 |
1.7703 |
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Maximum atom distance is 4.6105Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
108.164 |
|
C2 |
C1 |
Br3 |
108.781 |
|
C2 |
C1 |
Cl4 |
40.325 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.883 |
|
C1 |
C2 |
H8 |
112.883 |
|
C2 |
C1 |
H6 |
112.664 |
|
Br3 |
C1 |
H5 |
105.608 |
|
Br3 |
C1 |
H6 |
105.608 |
|
Cl4 |
C2 |
H7 |
105.625 |
|
Cl4 |
C2 |
H8 |
105.625 |
|
H5 |
C1 |
H6 |
110.990 |
|
H7 |
C2 |
H8 |
111.082 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.