|
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
B3LYPultrafine/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4936 |
0.5674 |
0.0000 |
|
0.6554 |
0.3688 |
0.0000 |
| C2 |
-0.4936 |
-0.5674 |
0.0000 |
|
-0.6554 |
-0.3688 |
0.0000 |
| Br3 |
-0.4936 |
2.2834 |
0.0000 |
|
2.1366 |
-0.9446 |
0.0000 |
| Br4 |
0.4936 |
-2.2834 |
0.0000 |
|
-2.1366 |
0.9446 |
0.0000 |
| H5 |
1.1128 |
0.5799 |
0.8895 |
|
0.7927 |
0.9728 |
0.8895 |
| H6 |
1.1128 |
0.5799 |
-0.8895 |
|
0.7927 |
0.9728 |
-0.8895 |
| H7 |
-1.1128 |
-0.5799 |
0.8895 |
|
-0.7927 |
-0.9728 |
0.8895 |
| H8 |
-1.1128 |
-0.5799 |
-0.8895 |
|
-0.7927 |
-0.9728 |
-0.8895 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5041 |
1.9796 |
2.8508 |
1.0839 |
1.0839 |
2.1652 |
2.1652 |
| C2 |
1.5041 |
| 2.8508 |
1.9796 |
2.1652 |
2.1652 |
1.0839 |
1.0839 |
| Br3 |
1.9796 |
2.8508 |
| 4.6722 |
2.5047 |
2.5047 |
3.0615 |
3.0615 |
| Br4 |
2.8508 |
1.9796 |
4.6722 |
| 3.0615 |
3.0615 |
2.5047 |
2.5047 |
| H5 |
1.0839 |
2.1652 |
2.5047 |
3.0615 |
| 1.7790 |
2.5097 |
3.0763 |
| H6 |
1.0839 |
2.1652 |
2.5047 |
3.0615 |
1.7790 |
| 3.0763 |
2.5097 |
| H7 |
2.1652 |
1.0839 |
3.0615 |
2.5047 |
2.5097 |
3.0763 |
| 1.7790 |
| H8 |
2.1652 |
1.0839 |
3.0615 |
2.5047 |
3.0763 |
2.5097 |
1.7790 |
|
Maximum atom distance is 4.6722Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br4 |
109.072 |
|
C2 |
C1 |
Br3 |
109.072 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.560 |
|
C1 |
C2 |
H8 |
112.560 |
|
C2 |
C1 |
H5 |
112.560 |
|
C2 |
C1 |
H6 |
112.560 |
|
Br3 |
C1 |
H5 |
105.957 |
|
Br3 |
C1 |
H6 |
105.957 |
|
Br4 |
C2 |
H7 |
105.957 |
|
Br4 |
C2 |
H8 |
105.957 |
|
H5 |
C1 |
H6 |
110.296 |
|
H7 |
C2 |
H8 |
110.296 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.