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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/STO-3G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4858 |
0.6147 |
0.0000 |
|
0.7013 |
0.3493 |
0.0000 |
| C2 |
-0.4858 |
-0.6147 |
0.0000 |
|
-0.7013 |
-0.3493 |
0.0000 |
| Br3 |
-0.4858 |
2.2911 |
0.0000 |
|
2.1427 |
-0.9455 |
0.0000 |
| Br4 |
0.4858 |
-2.2911 |
0.0000 |
|
-2.1427 |
0.9455 |
0.0000 |
| H5 |
1.1370 |
0.5809 |
0.8961 |
|
0.8018 |
0.9936 |
0.8961 |
| H6 |
1.1370 |
0.5809 |
-0.8961 |
|
0.8018 |
0.9936 |
-0.8961 |
| H7 |
-1.1370 |
-0.5809 |
0.8961 |
|
-0.8018 |
-0.9936 |
0.8961 |
| H8 |
-1.1370 |
-0.5809 |
-0.8961 |
|
-0.8018 |
-0.9936 |
-0.8961 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5669 |
1.9376 |
2.9058 |
1.1083 |
1.1083 |
2.2059 |
2.2059 |
| C2 |
1.5669 |
| 2.9058 |
1.9376 |
2.2059 |
2.2059 |
1.1083 |
1.1083 |
| Br3 |
1.9376 |
2.9058 |
| 4.6840 |
2.5221 |
2.5221 |
3.0782 |
3.0782 |
| Br4 |
2.9058 |
1.9376 |
4.6840 |
| 3.0782 |
3.0782 |
2.5221 |
2.5221 |
| H5 |
1.1083 |
2.2059 |
2.5221 |
3.0782 |
| 1.7922 |
2.5536 |
3.1198 |
| H6 |
1.1083 |
2.2059 |
2.5221 |
3.0782 |
1.7922 |
| 3.1198 |
2.5536 |
| H7 |
2.2059 |
1.1083 |
3.0782 |
2.5221 |
2.5536 |
3.1198 |
| 1.7922 |
| H8 |
2.2059 |
1.1083 |
3.0782 |
2.5221 |
3.1198 |
2.5536 |
1.7922 |
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Maximum atom distance is 4.6840Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br4 |
111.588 |
|
C2 |
C1 |
Br3 |
111.588 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.903 |
|
C1 |
C2 |
H8 |
109.903 |
|
C2 |
C1 |
H5 |
109.903 |
|
C2 |
C1 |
H6 |
109.903 |
|
Br3 |
C1 |
H5 |
108.723 |
|
Br3 |
C1 |
H6 |
108.723 |
|
Br4 |
C2 |
H7 |
108.723 |
|
Br4 |
C2 |
H8 |
108.723 |
|
H5 |
C1 |
H6 |
107.914 |
|
H7 |
C2 |
H8 |
107.914 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.