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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
MP2/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4905 |
0.5711 |
0.0000 |
|
0.6587 |
0.3645 |
0.0000 |
| C2 |
-0.4905 |
-0.5711 |
0.0000 |
|
-0.6587 |
-0.3645 |
0.0000 |
| Br3 |
-0.4905 |
2.2406 |
0.0000 |
|
2.0944 |
-0.9350 |
0.0000 |
| Br4 |
0.4905 |
-2.2406 |
0.0000 |
|
-2.0944 |
0.9350 |
0.0000 |
| H5 |
1.1137 |
0.5665 |
0.8879 |
|
0.7807 |
0.9755 |
0.8879 |
| H6 |
1.1137 |
0.5665 |
-0.8879 |
|
0.7807 |
0.9755 |
-0.8879 |
| H7 |
-1.1137 |
-0.5665 |
0.8879 |
|
-0.7807 |
-0.9755 |
0.8879 |
| H8 |
-1.1137 |
-0.5665 |
-0.8879 |
|
-0.7807 |
-0.9755 |
-0.8879 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5056 |
1.9364 |
2.8116 |
1.0847 |
1.0847 |
2.1577 |
2.1577 |
| C2 |
1.5056 |
| 2.8116 |
1.9364 |
2.1577 |
2.1577 |
1.0847 |
1.0847 |
| Br3 |
1.9364 |
2.8116 |
| 4.5873 |
2.4828 |
2.4828 |
3.0093 |
3.0093 |
| Br4 |
2.8116 |
1.9364 |
4.5873 |
| 3.0093 |
3.0093 |
2.4828 |
2.4828 |
| H5 |
1.0847 |
2.1577 |
2.4828 |
3.0093 |
| 1.7757 |
2.4989 |
3.0656 |
| H6 |
1.0847 |
2.1577 |
2.4828 |
3.0093 |
1.7757 |
| 3.0656 |
2.4989 |
| H7 |
2.1577 |
1.0847 |
3.0093 |
2.4828 |
2.4989 |
3.0656 |
| 1.7757 |
| H8 |
2.1577 |
1.0847 |
3.0093 |
2.4828 |
3.0656 |
2.4989 |
1.7757 |
|
Maximum atom distance is 4.5873Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br4 |
108.897 |
|
C2 |
C1 |
Br3 |
108.897 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.784 |
|
C1 |
C2 |
H8 |
111.784 |
|
C2 |
C1 |
H5 |
111.784 |
|
C2 |
C1 |
H6 |
111.784 |
|
Br3 |
C1 |
H5 |
107.139 |
|
Br3 |
C1 |
H6 |
107.139 |
|
Br4 |
C2 |
H7 |
107.139 |
|
Br4 |
C2 |
H8 |
107.139 |
|
H5 |
C1 |
H6 |
109.875 |
|
H7 |
C2 |
H8 |
109.875 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.