|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C2Br4 (tetrabromoethene)
1AG D2H
1910171554
InChI=1S/C2Br4/c3-1(4)2(5)6 INChIKey=OVRRJBSHBOXFQE-UHFFFAOYSA-N
PBE1PBE/6-31G
Point group is D2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.6666 |
|
0.6666 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
-0.6666 |
|
-0.6666 |
0.0000 |
0.0000 |
Br3 |
0.0000 |
1.6034 |
1.6873 |
|
1.6873 |
1.6034 |
0.0000 |
Br4 |
0.0000 |
-1.6034 |
1.6873 |
|
1.6873 |
-1.6034 |
0.0000 |
Br5 |
0.0000 |
-1.6034 |
-1.6873 |
|
-1.6873 |
-1.6034 |
0.0000 |
Br6 |
0.0000 |
1.6034 |
-1.6873 |
|
-1.6873 |
1.6034 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Br3 |
Br4 |
Br5 |
Br6 |
C1 |
|
1.3331 |
1.9007 |
1.9007 |
2.8481 |
2.8481 |
C2 |
1.3331 |
| 2.8481 |
2.8481 |
1.9007 |
1.9007 |
Br3 |
1.9007 |
2.8481 |
| 3.2068 |
4.6553 |
3.3746 |
Br4 |
1.9007 |
2.8481 |
3.2068 |
| 3.3746 |
4.6553 |
Br5 |
2.8481 |
1.9007 |
4.6553 |
3.3746 |
| 3.2068 |
Br6 |
2.8481 |
1.9007 |
3.3746 |
4.6553 |
3.2068 |
|
Maximum atom distance is 4.6553Å
between atoms Br3 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Br5 |
122.480 |
|
C1 |
C2 |
Br6 |
122.480 |
C2 |
C1 |
Br3 |
122.480 |
|
C2 |
C1 |
Br4 |
122.480 |
Br3 |
C1 |
Br4 |
115.040 |
|
Br5 |
C2 |
Br6 |
115.040 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.