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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 C2Br4 (tetrabromoethene)
1AG D2H
1910171554
InChI=1S/C2Br4/c3-1(4)2(5)6 INChIKey=OVRRJBSHBOXFQE-UHFFFAOYSA-N
B3LYPultrafine_cp/6-31G*
Point group is D2h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
0.6711 |
| C2 |
0.0000 |
0.0000 |
-0.6711 |
| Br3 |
0.0000 |
1.5907 |
1.6934 |
| Br4 |
0.0000 |
-1.5907 |
1.6934 |
| Br5 |
0.0000 |
-1.5907 |
-1.6934 |
| Br6 |
0.0000 |
1.5907 |
-1.6934 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
Br5 |
Br6 |
| C1 |
|
1.3423 |
1.8908 |
1.8908 |
2.8498 |
2.8498 |
| C2 |
1.3423 |
| 2.8498 |
2.8498 |
1.8908 |
1.8908 |
| Br3 |
1.8908 |
2.8498 |
| 3.1814 |
4.6467 |
3.3867 |
| Br4 |
1.8908 |
2.8498 |
3.1814 |
| 3.3867 |
4.6467 |
| Br5 |
2.8498 |
1.8908 |
4.6467 |
3.3867 |
| 3.1814 |
| Br6 |
2.8498 |
1.8908 |
3.3867 |
4.6467 |
3.1814 |
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Maximum atom distance is 4.6467Å
between atoms Br3 and Br5.
Calculated Bond Angles (degrees) (Ignoring 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.