|
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 CH2BrCH2Br (Ethane, 1,2-dibromo-)
1Ag C2H
1910171554
InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2 INChIKey=PAAZPARNPHGIKF-UHFFFAOYSA-N
MP2/6-31G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4941 |
0.5698 |
0.0000 |
|
0.6574 |
0.3695 |
0.0000 |
| C2 |
-0.4941 |
-0.5698 |
0.0000 |
|
-0.6574 |
-0.3695 |
0.0000 |
| Br3 |
-0.4941 |
2.2631 |
0.0000 |
|
2.1177 |
-0.9386 |
0.0000 |
| Br4 |
0.4941 |
-2.2631 |
0.0000 |
|
-2.1177 |
0.9386 |
0.0000 |
| H5 |
1.1147 |
0.5678 |
0.8903 |
|
0.7802 |
0.9779 |
0.8903 |
| H6 |
1.1147 |
0.5678 |
-0.8903 |
|
0.7802 |
0.9779 |
-0.8903 |
| H7 |
-1.1147 |
-0.5678 |
0.8903 |
|
-0.7802 |
-0.9779 |
0.8903 |
| H8 |
-1.1147 |
-0.5678 |
-0.8903 |
|
-0.7802 |
-0.9779 |
-0.8903 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5083 |
1.9606 |
2.8329 |
1.0853 |
1.0853 |
2.1622 |
2.1622 |
| C2 |
1.5083 |
| 2.8329 |
1.9606 |
2.1622 |
2.1622 |
1.0853 |
1.0853 |
| Br3 |
1.9606 |
2.8329 |
| 4.6329 |
2.5010 |
2.5010 |
3.0318 |
3.0318 |
| Br4 |
2.8329 |
1.9606 |
4.6329 |
| 3.0318 |
3.0318 |
2.5010 |
2.5010 |
| H5 |
1.0853 |
2.1622 |
2.5010 |
3.0318 |
| 1.7805 |
2.5020 |
3.0709 |
| H6 |
1.0853 |
2.1622 |
2.5010 |
3.0318 |
1.7805 |
| 3.0709 |
2.5020 |
| H7 |
2.1622 |
1.0853 |
3.0318 |
2.5010 |
2.5020 |
3.0709 |
| 1.7805 |
| H8 |
2.1622 |
1.0853 |
3.0318 |
2.5010 |
3.0709 |
2.5020 |
1.7805 |
|
Maximum atom distance is 4.6329Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br4 |
108.804 |
|
C2 |
C1 |
Br3 |
108.804 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.919 |
|
C1 |
C2 |
H8 |
111.919 |
|
C2 |
C1 |
H5 |
111.919 |
|
C2 |
C1 |
H6 |
111.919 |
|
Br3 |
C1 |
H5 |
106.845 |
|
Br3 |
C1 |
H6 |
106.845 |
|
Br4 |
C2 |
H7 |
106.845 |
|
Br4 |
C2 |
H8 |
106.845 |
|
H5 |
C1 |
H6 |
110.236 |
|
H7 |
C2 |
H8 |
110.236 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.