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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
PBE1PBE/3-21G
Point group is D2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.6701 |
|
0.6701 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
-0.6701 |
|
-0.6701 |
0.0000 |
0.0000 |
Br3 |
0.0000 |
1.5848 |
1.6662 |
|
1.6662 |
1.5848 |
0.0000 |
Br4 |
0.0000 |
-1.5848 |
1.6662 |
|
1.6662 |
-1.5848 |
0.0000 |
Br5 |
0.0000 |
-1.5848 |
-1.6662 |
|
-1.6662 |
-1.5848 |
0.0000 |
Br6 |
0.0000 |
1.5848 |
-1.6662 |
|
-1.6662 |
1.5848 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Br3 |
Br4 |
Br5 |
Br6 |
C1 |
|
1.3402 |
1.8718 |
1.8718 |
2.8230 |
2.8230 |
C2 |
1.3402 |
| 2.8230 |
2.8230 |
1.8718 |
1.8718 |
Br3 |
1.8718 |
2.8230 |
| 3.1695 |
4.5989 |
3.3323 |
Br4 |
1.8718 |
2.8230 |
3.1695 |
| 3.3323 |
4.5989 |
Br5 |
2.8230 |
1.8718 |
4.5989 |
3.3323 |
| 3.1695 |
Br6 |
2.8230 |
1.8718 |
3.3323 |
4.5989 |
3.1695 |
|
Maximum atom distance is 4.5989Å
between atoms Br3 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Br5 |
122.150 |
|
C1 |
C2 |
Br6 |
122.150 |
C2 |
C1 |
Br3 |
122.150 |
|
C2 |
C1 |
Br4 |
122.150 |
Br3 |
C1 |
Br4 |
115.700 |
|
Br5 |
C2 |
Br6 |
115.700 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.