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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/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6496 |
0.0000 |
|
0.1892 |
0.6214 |
0.0000 |
| C2 |
1.2380 |
-0.2152 |
0.0000 |
|
1.1216 |
-0.5665 |
0.0000 |
| Br3 |
-1.5974 |
-0.5188 |
0.0000 |
|
-1.6792 |
-0.0309 |
0.0000 |
| Cl4 |
2.7073 |
0.8642 |
0.0000 |
|
2.8416 |
0.0381 |
0.0000 |
| H5 |
-0.0726 |
1.2704 |
0.8982 |
|
0.3007 |
1.2365 |
0.8982 |
| H6 |
-0.0726 |
1.2704 |
-0.8982 |
|
0.3007 |
1.2365 |
-0.8982 |
| H7 |
1.3009 |
-0.8414 |
0.8964 |
|
0.9993 |
-1.1838 |
0.8964 |
| H8 |
1.3009 |
-0.8414 |
-0.8964 |
|
0.9993 |
-1.1838 |
-0.8964 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5101 |
1.9790 |
2.7158 |
1.0944 |
1.0944 |
2.1722 |
2.1722 |
| C2 |
1.5101 |
| 2.8515 |
1.8233 |
2.1752 |
2.1752 |
1.0952 |
1.0952 |
| Br3 |
1.9790 |
2.8515 |
| 4.5214 |
2.5166 |
2.5166 |
3.0508 |
3.0508 |
| Cl4 |
2.7158 |
1.8233 |
4.5214 |
| 2.9495 |
2.9495 |
2.3855 |
2.3855 |
| H5 |
1.0944 |
2.1752 |
2.5166 |
2.9495 |
| 1.7965 |
2.5191 |
3.0930 |
| H6 |
1.0944 |
2.1752 |
2.5166 |
2.9495 |
1.7965 |
| 3.0930 |
2.5191 |
| H7 |
2.1722 |
1.0952 |
3.0508 |
2.3855 |
2.5191 |
3.0930 |
| 1.7928 |
| H8 |
2.1722 |
1.0952 |
3.0508 |
2.3855 |
3.0930 |
2.5191 |
1.7928 |
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Maximum atom distance is 4.5214Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
108.759 |
|
C2 |
C1 |
Br3 |
108.882 |
|
C2 |
C1 |
Cl4 |
39.471 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.992 |
|
C1 |
C2 |
H8 |
111.992 |
|
C2 |
C1 |
H6 |
112.288 |
|
Br3 |
C1 |
H5 |
106.344 |
|
Br3 |
C1 |
H6 |
106.344 |
|
Cl4 |
C2 |
H7 |
106.989 |
|
Cl4 |
C2 |
H8 |
106.989 |
|
H5 |
C1 |
H6 |
110.330 |
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H7 |
C2 |
H8 |
109.862 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.