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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CHBrCHBr (Ethene, 1,2-dibromo-, (E)-)
1AG C2H
1910171554
InChI=1S/C2H2Br2/c3-1-2-4/h1-2H/b2-1+ INChIKey=UWTUEMKLYAGTNQ-OWOJBTEDSA-N
CID/6-311+G(3df,2p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3749 |
0.5387 |
0.0000 |
|
0.5909 |
-0.2856 |
0.0000 |
| C2 |
0.3749 |
-0.5387 |
0.0000 |
|
-0.5909 |
0.2856 |
0.0000 |
| Br3 |
0.3749 |
2.2563 |
0.0000 |
|
2.1694 |
0.7246 |
0.0000 |
| Br4 |
-0.3749 |
-2.2563 |
0.0000 |
|
-2.1694 |
-0.7246 |
0.0000 |
| H5 |
-1.4467 |
0.5211 |
0.0000 |
|
0.7418 |
-1.3469 |
0.0000 |
| H6 |
1.4467 |
-0.5211 |
0.0000 |
|
-0.7418 |
1.3469 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
| C1 |
|
1.3125 |
1.8741 |
2.7950 |
1.0720 |
2.1074 |
| C2 |
1.3125 |
| 2.7950 |
1.8741 |
2.1074 |
1.0720 |
| Br3 |
1.8741 |
2.7950 |
| 4.5745 |
2.5158 |
2.9770 |
| Br4 |
2.7950 |
1.8741 |
4.5745 |
| 2.9770 |
2.5158 |
| H5 |
1.0720 |
2.1074 |
2.5158 |
2.9770 |
| 3.0754 |
| H6 |
2.1074 |
1.0720 |
2.9770 |
2.5158 |
3.0754 |
|
Maximum atom distance is 4.5745Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.