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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
QCISD/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6350 |
0.0000 |
|
-0.1766 |
-0.6100 |
0.0000 |
| C2 |
1.2506 |
-0.2183 |
0.0000 |
|
-1.1406 |
0.5575 |
0.0000 |
| Br3 |
-1.5896 |
-0.5122 |
0.0000 |
|
1.6693 |
0.0500 |
0.0000 |
| Cl4 |
2.6856 |
0.8591 |
0.0000 |
|
-2.8186 |
-0.0785 |
0.0000 |
| H5 |
-0.0639 |
1.2544 |
0.8897 |
|
-0.2874 |
-1.2227 |
0.8897 |
| H6 |
-0.0639 |
1.2544 |
-0.8897 |
|
-0.2874 |
-1.2227 |
-0.8897 |
| H7 |
1.3024 |
-0.8428 |
0.8878 |
|
-1.0167 |
1.1717 |
0.8878 |
| H8 |
1.3024 |
-0.8428 |
-0.8878 |
|
-1.0167 |
1.1717 |
-0.8878 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5140 |
1.9603 |
2.6949 |
1.0860 |
1.0860 |
2.1607 |
2.1607 |
| C2 |
1.5140 |
| 2.8554 |
1.7945 |
2.1653 |
2.1653 |
1.0867 |
1.0867 |
| Br3 |
1.9603 |
2.8554 |
| 4.4898 |
2.4981 |
2.4981 |
3.0432 |
3.0432 |
| Cl4 |
2.6949 |
1.7945 |
4.4898 |
| 2.9168 |
2.9168 |
2.3660 |
2.3660 |
| H5 |
1.0860 |
2.1653 |
2.4981 |
2.9168 |
| 1.7794 |
2.5031 |
3.0700 |
| H6 |
1.0860 |
2.1653 |
2.4981 |
2.9168 |
1.7794 |
| 3.0700 |
2.5031 |
| H7 |
2.1607 |
1.0867 |
3.0432 |
2.3660 |
2.5031 |
3.0700 |
| 1.7757 |
| H8 |
2.1607 |
1.0867 |
3.0432 |
2.3660 |
3.0700 |
2.5031 |
1.7757 |
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Maximum atom distance is 4.4898Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
108.792 |
|
C2 |
C1 |
Br3 |
109.874 |
|
C2 |
C1 |
Cl4 |
39.078 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.302 |
|
C1 |
C2 |
H8 |
111.302 |
|
C2 |
C1 |
H6 |
111.722 |
|
Br3 |
C1 |
H5 |
106.624 |
|
Br3 |
C1 |
H6 |
106.624 |
|
Cl4 |
C2 |
H7 |
107.872 |
|
Cl4 |
C2 |
H8 |
107.872 |
|
H5 |
C1 |
H6 |
110.022 |
|
H7 |
C2 |
H8 |
109.573 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.