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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-)
1A C2
1910171554
InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2 INChIKey=PAAZPARNPHGIKF-UHFFFAOYSA-N
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3067 |
0.6919 |
1.1903 |
|
0.6361 |
1.1903 |
0.4102 |
| C2 |
-0.3067 |
-0.6919 |
1.1903 |
|
-0.6361 |
1.1903 |
-0.4102 |
| Br3 |
-0.3067 |
1.7768 |
-0.2963 |
|
1.8028 |
-0.2963 |
-0.0279 |
| Br4 |
0.3067 |
-1.7768 |
-0.2963 |
|
-1.8028 |
-0.2963 |
0.0279 |
| H5 |
0.0164 |
1.2216 |
2.1001 |
|
1.2043 |
2.1001 |
0.2054 |
| H6 |
1.3935 |
0.6504 |
1.1268 |
|
0.4268 |
1.1268 |
1.4774 |
| H7 |
-0.0164 |
-1.2216 |
2.1001 |
|
-1.2043 |
2.1001 |
-0.2054 |
| H8 |
-1.3935 |
-0.6504 |
1.1268 |
|
-0.4268 |
1.1268 |
-1.4774 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5138 |
1.9399 |
2.8817 |
1.0921 |
1.0894 |
2.1433 |
2.1672 |
| C2 |
1.5138 |
| 2.8817 |
1.9399 |
2.1433 |
2.1672 |
1.0921 |
1.0894 |
| Br3 |
1.9399 |
2.8817 |
| 3.6061 |
2.4810 |
2.4869 |
3.8493 |
3.0162 |
| Br4 |
2.8817 |
1.9399 |
3.6061 |
| 3.8493 |
3.0162 |
2.4810 |
2.4869 |
| H5 |
1.0921 |
2.1433 |
2.4810 |
3.8493 |
| 1.7805 |
2.4434 |
2.5376 |
| H6 |
1.0894 |
2.1672 |
2.4869 |
3.0162 |
1.7805 |
| 2.5376 |
3.0756 |
| H7 |
2.1433 |
1.0921 |
3.8493 |
2.4810 |
2.4434 |
2.5376 |
| 1.7805 |
| H8 |
2.1672 |
1.0894 |
3.0162 |
2.4869 |
2.5376 |
3.0756 |
1.7805 |
|
Maximum atom distance is 3.8493Å
between atoms Br3 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br4 |
113.223 |
|
C2 |
C1 |
Br3 |
113.223 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.572 |
|
C1 |
C2 |
H8 |
112.296 |
|
C2 |
C1 |
H5 |
109.572 |
|
C2 |
C1 |
H6 |
112.296 |
|
Br3 |
C1 |
H5 |
105.390 |
|
Br3 |
C1 |
H6 |
106.309 |
|
Br4 |
C2 |
H7 |
105.390 |
|
Br4 |
C2 |
H8 |
106.309 |
|
H5 |
C1 |
H6 |
109.771 |
|
H7 |
C2 |
H8 |
109.771 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.