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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
wB97X-D/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4972 |
0.5693 |
0.0000 |
|
0.4565 |
0.6024 |
0.0000 |
| C2 |
-0.4972 |
-0.5693 |
0.0000 |
|
-0.4565 |
-0.6024 |
0.0000 |
| Br3 |
-0.4972 |
2.2894 |
0.0000 |
|
2.3427 |
-0.0221 |
0.0000 |
| Br4 |
0.4972 |
-2.2894 |
0.0000 |
|
-2.3427 |
0.0221 |
0.0000 |
| H5 |
1.1171 |
0.5652 |
0.8939 |
|
0.3267 |
1.2085 |
0.8939 |
| H6 |
1.1171 |
0.5652 |
-0.8939 |
|
0.3267 |
1.2085 |
-0.8939 |
| H7 |
-1.1171 |
-0.5652 |
0.8939 |
|
-0.3267 |
-1.2085 |
0.8939 |
| H8 |
-1.1171 |
-0.5652 |
-0.8939 |
|
-0.3267 |
-1.2085 |
-0.8939 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5117 |
1.9869 |
2.8587 |
1.0877 |
1.0877 |
2.1661 |
2.1661 |
| C2 |
1.5117 |
| 2.8587 |
1.9869 |
2.1661 |
2.1661 |
1.0877 |
1.0877 |
| Br3 |
1.9869 |
2.8587 |
| 4.6856 |
2.5254 |
2.5254 |
3.0549 |
3.0549 |
| Br4 |
2.8587 |
1.9869 |
4.6856 |
| 3.0549 |
3.0549 |
2.5254 |
2.5254 |
| H5 |
1.0877 |
2.1661 |
2.5254 |
3.0549 |
| 1.7877 |
2.5038 |
3.0765 |
| H6 |
1.0877 |
2.1661 |
2.5254 |
3.0549 |
1.7877 |
| 3.0765 |
2.5038 |
| H7 |
2.1661 |
1.0877 |
3.0549 |
2.5254 |
2.5038 |
3.0765 |
| 1.7877 |
| H8 |
2.1661 |
1.0877 |
3.0549 |
2.5254 |
3.0765 |
2.5038 |
1.7877 |
|
Maximum atom distance is 4.6856Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br4 |
108.832 |
|
C2 |
C1 |
Br3 |
108.832 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.841 |
|
C1 |
C2 |
H8 |
111.841 |
|
C2 |
C1 |
H5 |
111.841 |
|
C2 |
C1 |
H6 |
111.841 |
|
Br3 |
C1 |
H5 |
106.765 |
|
Br3 |
C1 |
H6 |
106.765 |
|
Br4 |
C2 |
H7 |
106.765 |
|
Br4 |
C2 |
H8 |
106.765 |
|
H5 |
C1 |
H6 |
110.522 |
|
H7 |
C2 |
H8 |
110.522 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.