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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
B1B95/6-31G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4926 |
0.5680 |
0.0000 |
|
0.6579 |
0.3638 |
0.0000 |
| C2 |
-0.4926 |
-0.5680 |
0.0000 |
|
-0.6579 |
-0.3638 |
0.0000 |
| Br3 |
-0.4926 |
2.2523 |
0.0000 |
|
2.1009 |
-0.9496 |
0.0000 |
| Br4 |
0.4926 |
-2.2523 |
0.0000 |
|
-2.1009 |
0.9496 |
0.0000 |
| H5 |
1.1155 |
0.5695 |
0.8908 |
|
0.7887 |
0.9729 |
0.8908 |
| H6 |
1.1155 |
0.5695 |
-0.8908 |
|
0.7887 |
0.9729 |
-0.8908 |
| H7 |
-1.1155 |
-0.5695 |
0.8908 |
|
-0.7887 |
-0.9729 |
0.8908 |
| H8 |
-1.1155 |
-0.5695 |
-0.8908 |
|
-0.7887 |
-0.9729 |
-0.8908 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5037 |
1.9512 |
2.8203 |
1.0870 |
1.0870 |
2.1618 |
2.1618 |
| C2 |
1.5037 |
| 2.8203 |
1.9512 |
2.1618 |
2.1618 |
1.0870 |
1.0870 |
| Br3 |
1.9512 |
2.8203 |
| 4.6110 |
2.4922 |
2.4922 |
3.0239 |
3.0239 |
| Br4 |
2.8203 |
1.9512 |
4.6110 |
| 3.0239 |
3.0239 |
2.4922 |
2.4922 |
| H5 |
1.0870 |
2.1618 |
2.4922 |
3.0239 |
| 1.7815 |
2.5049 |
3.0738 |
| H6 |
1.0870 |
2.1618 |
2.4922 |
3.0239 |
1.7815 |
| 3.0738 |
2.5049 |
| H7 |
2.1618 |
1.0870 |
3.0239 |
2.4922 |
2.5049 |
3.0738 |
| 1.7815 |
| H8 |
2.1618 |
1.0870 |
3.0239 |
2.4922 |
3.0738 |
2.5049 |
1.7815 |
|
Maximum atom distance is 4.6110Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br4 |
108.747 |
|
C2 |
C1 |
Br3 |
108.747 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.114 |
|
C1 |
C2 |
H8 |
112.114 |
|
C2 |
C1 |
H5 |
112.114 |
|
C2 |
C1 |
H6 |
112.114 |
|
Br3 |
C1 |
H5 |
106.750 |
|
Br3 |
C1 |
H6 |
106.750 |
|
Br4 |
C2 |
H7 |
106.750 |
|
Br4 |
C2 |
H8 |
106.750 |
|
H5 |
C1 |
H6 |
110.067 |
|
H7 |
C2 |
H8 |
110.067 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.