|
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=FULL/6-31G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4935 |
0.5689 |
0.0000 |
|
0.6564 |
0.3692 |
0.0000 |
| C2 |
-0.4935 |
-0.5689 |
0.0000 |
|
-0.6564 |
-0.3692 |
0.0000 |
| Br3 |
-0.4935 |
2.2572 |
0.0000 |
|
2.1121 |
-0.9368 |
0.0000 |
| Br4 |
0.4935 |
-2.2572 |
0.0000 |
|
-2.1121 |
0.9368 |
0.0000 |
| H5 |
1.1137 |
0.5662 |
0.8893 |
|
0.7784 |
0.9772 |
0.8893 |
| H6 |
1.1137 |
0.5662 |
-0.8893 |
|
0.7784 |
0.9772 |
-0.8893 |
| H7 |
-1.1137 |
-0.5662 |
0.8893 |
|
-0.7784 |
-0.9772 |
0.8893 |
| H8 |
-1.1137 |
-0.5662 |
-0.8893 |
|
-0.7784 |
-0.9772 |
-0.8893 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5062 |
1.9557 |
2.8261 |
1.0842 |
1.0842 |
2.1592 |
2.1592 |
| C2 |
1.5062 |
| 2.8261 |
1.9557 |
2.1592 |
2.1592 |
1.0842 |
1.0842 |
| Br3 |
1.9557 |
2.8261 |
| 4.6211 |
2.4966 |
2.4966 |
3.0245 |
3.0245 |
| Br4 |
2.8261 |
1.9557 |
4.6211 |
| 3.0245 |
3.0245 |
2.4966 |
2.4966 |
| H5 |
1.0842 |
2.1592 |
2.4966 |
3.0245 |
| 1.7786 |
2.4987 |
3.0670 |
| H6 |
1.0842 |
2.1592 |
2.4966 |
3.0245 |
1.7786 |
| 3.0670 |
2.4987 |
| H7 |
2.1592 |
1.0842 |
3.0245 |
2.4966 |
2.4987 |
3.0670 |
| 1.7786 |
| H8 |
2.1592 |
1.0842 |
3.0245 |
2.4966 |
3.0670 |
2.4987 |
1.7786 |
|
Maximum atom distance is 4.6211Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br4 |
108.750 |
|
C2 |
C1 |
Br3 |
108.750 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.900 |
|
C1 |
C2 |
H8 |
111.900 |
|
C2 |
C1 |
H5 |
111.900 |
|
C2 |
C1 |
H6 |
111.900 |
|
Br3 |
C1 |
H5 |
106.905 |
|
Br3 |
C1 |
H6 |
106.905 |
|
Br4 |
C2 |
H7 |
106.905 |
|
Br4 |
C2 |
H8 |
106.905 |
|
H5 |
C1 |
H6 |
110.217 |
|
H7 |
C2 |
H8 |
110.217 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.