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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/SDD
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5069 |
0.5777 |
0.0000 |
|
0.6679 |
0.3803 |
0.0000 |
| C2 |
-0.5069 |
-0.5777 |
0.0000 |
|
-0.6679 |
-0.3803 |
0.0000 |
| Br3 |
-0.5069 |
2.3398 |
0.0000 |
|
2.1899 |
-0.9676 |
0.0000 |
| Br4 |
0.5069 |
-2.3398 |
0.0000 |
|
-2.1899 |
0.9676 |
0.0000 |
| H5 |
1.1298 |
0.5875 |
0.9043 |
|
0.8029 |
0.9883 |
0.9043 |
| H6 |
1.1298 |
0.5875 |
-0.9043 |
|
0.8029 |
0.9883 |
-0.9043 |
| H7 |
-1.1298 |
-0.5875 |
0.9043 |
|
-0.8029 |
-0.9883 |
0.9043 |
| H8 |
-1.1298 |
-0.5875 |
-0.9043 |
|
-0.8029 |
-0.9883 |
-0.9043 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5371 |
2.0330 |
2.9175 |
1.0981 |
1.0981 |
2.2032 |
2.2032 |
| C2 |
1.5371 |
| 2.9175 |
2.0330 |
2.2032 |
2.2032 |
1.0981 |
1.0981 |
| Br3 |
2.0330 |
2.9175 |
| 4.7882 |
2.5626 |
2.5626 |
3.1265 |
3.1265 |
| Br4 |
2.9175 |
2.0330 |
4.7882 |
| 3.1265 |
3.1265 |
2.5626 |
2.5626 |
| H5 |
1.0981 |
2.2032 |
2.5626 |
3.1265 |
| 1.8086 |
2.5468 |
3.1237 |
| H6 |
1.0981 |
2.2032 |
2.5626 |
3.1265 |
1.8086 |
| 3.1237 |
2.5468 |
| H7 |
2.2032 |
1.0981 |
3.1265 |
2.5626 |
2.5468 |
3.1237 |
| 1.8086 |
| H8 |
2.2032 |
1.0981 |
3.1265 |
2.5626 |
3.1237 |
2.5468 |
1.8086 |
|
Maximum atom distance is 4.7882Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br4 |
108.816 |
|
C2 |
C1 |
Br3 |
108.816 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.387 |
|
C1 |
C2 |
H8 |
112.387 |
|
C2 |
C1 |
H5 |
112.387 |
|
C2 |
C1 |
H6 |
112.387 |
|
Br3 |
C1 |
H5 |
105.966 |
|
Br3 |
C1 |
H6 |
105.966 |
|
Br4 |
C2 |
H7 |
105.966 |
|
Br4 |
C2 |
H8 |
105.966 |
|
H5 |
C1 |
H6 |
110.882 |
|
H7 |
C2 |
H8 |
110.882 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.