|
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
B1B95/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4996 |
0.5686 |
0.0000 |
|
0.6586 |
0.3730 |
0.0000 |
| C2 |
-0.4996 |
-0.5686 |
0.0000 |
|
-0.6586 |
-0.3730 |
0.0000 |
| Br3 |
-0.4996 |
2.2453 |
0.0000 |
|
2.0961 |
-0.9474 |
0.0000 |
| Br4 |
0.4996 |
-2.2453 |
0.0000 |
|
-2.0961 |
0.9474 |
0.0000 |
| H5 |
1.1182 |
0.5581 |
0.8939 |
|
0.7746 |
0.9807 |
0.8939 |
| H6 |
1.1182 |
0.5581 |
-0.8939 |
|
0.7746 |
0.9807 |
-0.8939 |
| H7 |
-1.1182 |
-0.5581 |
0.8939 |
|
-0.7746 |
-0.9807 |
0.8939 |
| H8 |
-1.1182 |
-0.5581 |
-0.8939 |
|
-0.7746 |
-0.9807 |
-0.8939 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5138 |
1.9518 |
2.8140 |
1.0872 |
1.0872 |
2.1647 |
2.1647 |
| C2 |
1.5138 |
| 2.8140 |
1.9518 |
2.1647 |
2.1647 |
1.0872 |
1.0872 |
| Br3 |
1.9518 |
2.8140 |
| 4.6005 |
2.5026 |
2.5026 |
3.0068 |
3.0068 |
| Br4 |
2.8140 |
1.9518 |
4.6005 |
| 3.0068 |
3.0068 |
2.5026 |
2.5026 |
| H5 |
1.0872 |
2.1647 |
2.5026 |
3.0068 |
| 1.7879 |
2.4995 |
3.0731 |
| H6 |
1.0872 |
2.1647 |
2.5026 |
3.0068 |
1.7879 |
| 3.0731 |
2.4995 |
| H7 |
2.1647 |
1.0872 |
3.0068 |
2.5026 |
2.4995 |
3.0731 |
| 1.7879 |
| H8 |
2.1647 |
1.0872 |
3.0068 |
2.5026 |
3.0731 |
2.4995 |
1.7879 |
|
Maximum atom distance is 4.6005Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br4 |
107.908 |
|
C2 |
C1 |
Br3 |
107.908 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.610 |
|
C1 |
C2 |
H8 |
111.610 |
|
C2 |
C1 |
H5 |
111.610 |
|
C2 |
C1 |
H6 |
111.610 |
|
Br3 |
C1 |
H5 |
107.434 |
|
Br3 |
C1 |
H6 |
107.434 |
|
Br4 |
C2 |
H7 |
107.434 |
|
Br4 |
C2 |
H8 |
107.434 |
|
H5 |
C1 |
H6 |
110.623 |
|
H7 |
C2 |
H8 |
110.623 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.