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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
B3PW91/6-31G(2df,p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4891 |
0.5747 |
0.0000 |
|
0.6632 |
0.3603 |
0.0000 |
| C2 |
-0.4891 |
-0.5747 |
0.0000 |
|
-0.6632 |
-0.3603 |
0.0000 |
| Br3 |
-0.4891 |
2.2387 |
0.0000 |
|
2.0899 |
-0.9398 |
0.0000 |
| Br4 |
0.4891 |
-2.2387 |
0.0000 |
|
-2.0899 |
0.9398 |
0.0000 |
| H5 |
1.1194 |
0.5675 |
0.8893 |
|
0.7859 |
0.9785 |
0.8893 |
| H6 |
1.1194 |
0.5675 |
-0.8893 |
|
0.7859 |
0.9785 |
-0.8893 |
| H7 |
-1.1194 |
-0.5675 |
0.8893 |
|
-0.7859 |
-0.9785 |
0.8893 |
| H8 |
-1.1194 |
-0.5675 |
-0.8893 |
|
-0.7859 |
-0.9785 |
-0.8893 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5094 |
1.9303 |
2.8134 |
1.0900 |
1.0900 |
2.1640 |
2.1640 |
| C2 |
1.5094 |
| 2.8134 |
1.9303 |
2.1640 |
2.1640 |
1.0900 |
1.0900 |
| Br3 |
1.9303 |
2.8134 |
| 4.5830 |
2.4842 |
2.4842 |
3.0104 |
3.0104 |
| Br4 |
2.8134 |
1.9303 |
4.5830 |
| 3.0104 |
3.0104 |
2.4842 |
2.4842 |
| H5 |
1.0900 |
2.1640 |
2.4842 |
3.0104 |
| 1.7785 |
2.5100 |
3.0763 |
| H6 |
1.0900 |
2.1640 |
2.4842 |
3.0104 |
1.7785 |
| 3.0763 |
2.5100 |
| H7 |
2.1640 |
1.0900 |
3.0104 |
2.4842 |
2.5100 |
3.0763 |
| 1.7785 |
| H8 |
2.1640 |
1.0900 |
3.0104 |
2.4842 |
3.0763 |
2.5100 |
1.7785 |
|
Maximum atom distance is 4.5830Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br4 |
109.146 |
|
C2 |
C1 |
Br3 |
109.146 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.697 |
|
C1 |
C2 |
H8 |
111.697 |
|
C2 |
C1 |
H5 |
111.697 |
|
C2 |
C1 |
H6 |
111.697 |
|
Br3 |
C1 |
H5 |
107.384 |
|
Br3 |
C1 |
H6 |
107.384 |
|
Br4 |
C2 |
H7 |
107.384 |
|
Br4 |
C2 |
H8 |
107.384 |
|
H5 |
C1 |
H6 |
109.345 |
|
H7 |
C2 |
H8 |
109.345 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.