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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 CHBrCHBr (Ethene, 1,2-dibromo-, (Z)-)
1A1 C2
1910171554
InChI=1S/C2H2Br2/c3-1-2-4/h1-2H/b2-1- INChIKey=UWTUEMKLYAGTNQ-UPHRSURJSA-N
PBEPBEultrafine/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6663 |
1.2499 |
|
1.2499 |
0.0000 |
0.6663 |
| C2 |
0.0000 |
-0.6663 |
1.2499 |
|
1.2499 |
0.0000 |
-0.6663 |
| Br3 |
0.0000 |
1.7680 |
-0.2767 |
|
-0.2767 |
0.0000 |
1.7680 |
| Br4 |
0.0000 |
-1.7680 |
-0.2767 |
|
-0.2767 |
0.0000 |
-1.7680 |
| H5 |
0.0000 |
1.2219 |
2.1862 |
|
2.1862 |
0.0000 |
1.2219 |
| H6 |
0.0000 |
-1.2219 |
2.1862 |
|
2.1862 |
0.0000 |
-1.2219 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
| C1 |
|
1.3327 |
1.8826 |
2.8734 |
1.0887 |
2.1077 |
| C2 |
1.3327 |
| 2.8734 |
1.8826 |
2.1077 |
1.0887 |
| Br3 |
1.8826 |
2.8734 |
| 3.5360 |
2.5227 |
3.8737 |
| Br4 |
2.8734 |
1.8826 |
3.5360 |
| 3.8737 |
2.5227 |
| H5 |
1.0887 |
2.1077 |
2.5227 |
3.8737 |
| 2.4439 |
| H6 |
2.1077 |
1.0887 |
3.8737 |
2.5227 |
2.4439 |
|
Maximum atom distance is 3.8737Å
between atoms Br3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br4 |
125.815 |
|
C2 |
C1 |
Br3 |
125.815 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.686 |
|
C2 |
C1 |
H5 |
120.686 |
|
Br3 |
C1 |
H5 |
113.499 |
|
Br4 |
C2 |
H6 |
113.499 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.