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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 CH2BrCH2Br (Ethane, 1,2-dibromo-)
1Ag C2H
1910171554
InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2 INChIKey=PAAZPARNPHGIKF-UHFFFAOYSA-N
PBEPBE/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5104 |
0.5538 |
0.0000 |
|
0.6478 |
0.3841 |
0.0000 |
| C2 |
-0.5104 |
-0.5538 |
0.0000 |
|
-0.6478 |
-0.3841 |
0.0000 |
| Br3 |
-0.5104 |
2.3059 |
0.0000 |
|
2.1494 |
-0.9788 |
0.0000 |
| Br4 |
0.5104 |
-2.3059 |
0.0000 |
|
-2.1494 |
0.9788 |
0.0000 |
| H5 |
1.1302 |
0.5689 |
0.9047 |
|
0.7915 |
0.9872 |
0.9047 |
| H6 |
1.1302 |
0.5689 |
-0.9047 |
|
0.7915 |
0.9872 |
-0.9047 |
| H7 |
-1.1302 |
-0.5689 |
0.9047 |
|
-0.7915 |
-0.9872 |
0.9047 |
| H8 |
-1.1302 |
-0.5689 |
-0.9047 |
|
-0.7915 |
-0.9872 |
-0.9047 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5063 |
2.0278 |
2.8597 |
1.0968 |
1.0968 |
2.1842 |
2.1842 |
| C2 |
1.5063 |
| 2.8597 |
2.0278 |
2.1842 |
2.1842 |
1.0968 |
1.0968 |
| Br3 |
2.0278 |
2.8597 |
| 4.7235 |
2.5549 |
2.5549 |
3.0769 |
3.0769 |
| Br4 |
2.8597 |
2.0278 |
4.7235 |
| 3.0769 |
3.0769 |
2.5549 |
2.5549 |
| H5 |
1.0968 |
2.1842 |
2.5549 |
3.0769 |
| 1.8095 |
2.5306 |
3.1110 |
| H6 |
1.0968 |
2.1842 |
2.5549 |
3.0769 |
1.8095 |
| 3.1110 |
2.5306 |
| H7 |
2.1842 |
1.0968 |
3.0769 |
2.5549 |
2.5306 |
3.1110 |
| 1.8095 |
| H8 |
2.1842 |
1.0968 |
3.0769 |
2.5549 |
3.1110 |
2.5306 |
1.8095 |
|
Maximum atom distance is 4.7235Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br4 |
107.106 |
|
C2 |
C1 |
Br3 |
107.106 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
113.147 |
|
C1 |
C2 |
H8 |
113.147 |
|
C2 |
C1 |
H5 |
113.147 |
|
C2 |
C1 |
H6 |
113.147 |
|
Br3 |
C1 |
H5 |
105.819 |
|
Br3 |
C1 |
H6 |
105.819 |
|
Br4 |
C2 |
H7 |
105.819 |
|
Br4 |
C2 |
H8 |
105.819 |
|
H5 |
C1 |
H6 |
111.159 |
|
H7 |
C2 |
H8 |
111.159 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.