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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=FULL/6-311G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4900 |
0.5749 |
0.0000 |
|
0.6603 |
0.3670 |
0.0000 |
| C2 |
-0.4900 |
-0.5749 |
0.0000 |
|
-0.6603 |
-0.3670 |
0.0000 |
| Br3 |
-0.4900 |
2.2535 |
0.0000 |
|
2.1126 |
-0.9249 |
0.0000 |
| Br4 |
0.4900 |
-2.2535 |
0.0000 |
|
-2.1126 |
0.9249 |
0.0000 |
| H5 |
1.1154 |
0.5661 |
0.8912 |
|
0.7750 |
0.9818 |
0.8912 |
| H6 |
1.1154 |
0.5661 |
-0.8912 |
|
0.7750 |
0.9818 |
-0.8912 |
| H7 |
-1.1154 |
-0.5661 |
0.8912 |
|
-0.7750 |
-0.9818 |
0.8912 |
| H8 |
-1.1154 |
-0.5661 |
-0.8912 |
|
-0.7750 |
-0.9818 |
-0.8912 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5109 |
1.9438 |
2.8285 |
1.0887 |
1.0887 |
2.1618 |
2.1618 |
| C2 |
1.5109 |
| 2.8285 |
1.9438 |
2.1618 |
2.1618 |
1.0887 |
1.0887 |
| Br3 |
1.9438 |
2.8285 |
| 4.6124 |
2.4938 |
2.4938 |
3.0225 |
3.0225 |
| Br4 |
2.8285 |
1.9438 |
4.6124 |
| 3.0225 |
3.0225 |
2.4938 |
2.4938 |
| H5 |
1.0887 |
2.1618 |
2.4938 |
3.0225 |
| 1.7823 |
2.5017 |
3.0717 |
| H6 |
1.0887 |
2.1618 |
2.4938 |
3.0225 |
1.7823 |
| 3.0717 |
2.5017 |
| H7 |
2.1618 |
1.0887 |
3.0225 |
2.4938 |
2.5017 |
3.0717 |
| 1.7823 |
| H8 |
2.1618 |
1.0887 |
3.0225 |
2.4938 |
3.0717 |
2.5017 |
1.7823 |
|
Maximum atom distance is 4.6124Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br4 |
109.279 |
|
C2 |
C1 |
Br3 |
109.279 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.496 |
|
C1 |
C2 |
H8 |
111.496 |
|
C2 |
C1 |
H5 |
111.496 |
|
C2 |
C1 |
H6 |
111.496 |
|
Br3 |
C1 |
H5 |
107.255 |
|
Br3 |
C1 |
H6 |
107.255 |
|
Br4 |
C2 |
H7 |
107.255 |
|
Br4 |
C2 |
H8 |
107.255 |
|
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.