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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
M06-2X/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5020 |
0.5656 |
0.0000 |
|
0.6567 |
0.3752 |
0.0000 |
| C2 |
-0.5020 |
-0.5656 |
0.0000 |
|
-0.6567 |
-0.3752 |
0.0000 |
| Br3 |
-0.5020 |
2.2935 |
0.0000 |
|
2.1415 |
-0.9624 |
0.0000 |
| Br4 |
0.5020 |
-2.2935 |
0.0000 |
|
-2.1415 |
0.9624 |
0.0000 |
| H5 |
1.1203 |
0.5613 |
0.8950 |
|
0.7794 |
0.9811 |
0.8950 |
| H6 |
1.1203 |
0.5613 |
-0.8950 |
|
0.7794 |
0.9811 |
-0.8950 |
| H7 |
-1.1203 |
-0.5613 |
0.8950 |
|
-0.7794 |
-0.9811 |
0.8950 |
| H8 |
-1.1203 |
-0.5613 |
-0.8950 |
|
-0.7794 |
-0.9811 |
-0.8950 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5126 |
1.9984 |
2.8591 |
1.0878 |
1.0878 |
2.1686 |
2.1686 |
| C2 |
1.5126 |
| 2.8591 |
1.9984 |
2.1686 |
2.1686 |
1.0878 |
1.0878 |
| Br3 |
1.9984 |
2.8591 |
| 4.6956 |
2.5364 |
2.5364 |
3.0550 |
3.0550 |
| Br4 |
2.8591 |
1.9984 |
4.6956 |
| 3.0550 |
3.0550 |
2.5364 |
2.5364 |
| H5 |
1.0878 |
2.1686 |
2.5364 |
3.0550 |
| 1.7899 |
2.5061 |
3.0796 |
| H6 |
1.0878 |
2.1686 |
2.5364 |
3.0550 |
1.7899 |
| 3.0796 |
2.5061 |
| H7 |
2.1686 |
1.0878 |
3.0550 |
2.5364 |
2.5061 |
3.0796 |
| 1.7899 |
| H8 |
2.1686 |
1.0878 |
3.0550 |
2.5364 |
3.0796 |
2.5061 |
1.7899 |
|
Maximum atom distance is 4.6956Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br4 |
108.246 |
|
C2 |
C1 |
Br3 |
108.246 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.983 |
|
C1 |
C2 |
H8 |
111.983 |
|
C2 |
C1 |
H5 |
111.983 |
|
C2 |
C1 |
H6 |
111.983 |
|
Br3 |
C1 |
H5 |
106.800 |
|
Br3 |
C1 |
H6 |
106.800 |
|
Br4 |
C2 |
H7 |
106.800 |
|
Br4 |
C2 |
H8 |
106.800 |
|
H5 |
C1 |
H6 |
110.722 |
|
H7 |
C2 |
H8 |
110.722 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.