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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
mPW1PW91/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4906 |
0.5676 |
0.0000 |
|
0.6555 |
0.3649 |
0.0000 |
| C2 |
-0.4906 |
-0.5676 |
0.0000 |
|
-0.6555 |
-0.3649 |
0.0000 |
| Br3 |
-0.4906 |
2.2561 |
0.0000 |
|
2.1091 |
-0.9393 |
0.0000 |
| Br4 |
0.4906 |
-2.2561 |
0.0000 |
|
-2.1091 |
0.9393 |
0.0000 |
| H5 |
1.1119 |
0.5746 |
0.8889 |
|
0.7888 |
0.9717 |
0.8889 |
| H6 |
1.1119 |
0.5746 |
-0.8889 |
|
0.7888 |
0.9717 |
-0.8889 |
| H7 |
-1.1119 |
-0.5746 |
0.8889 |
|
-0.7888 |
-0.9717 |
0.8889 |
| H8 |
-1.1119 |
-0.5746 |
-0.8889 |
|
-0.7888 |
-0.9717 |
-0.8889 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5004 |
1.9529 |
2.8237 |
1.0845 |
1.0845 |
2.1593 |
2.1593 |
| C2 |
1.5004 |
| 2.8237 |
1.9529 |
2.1593 |
2.1593 |
1.0845 |
1.0845 |
| Br3 |
1.9529 |
2.8237 |
| 4.6177 |
2.4871 |
2.4871 |
3.0314 |
3.0314 |
| Br4 |
2.8237 |
1.9529 |
4.6177 |
| 3.0314 |
3.0314 |
2.4871 |
2.4871 |
| H5 |
1.0845 |
2.1593 |
2.4871 |
3.0314 |
| 1.7777 |
2.5032 |
3.0702 |
| H6 |
1.0845 |
2.1593 |
2.4871 |
3.0314 |
1.7777 |
| 3.0702 |
2.5032 |
| H7 |
2.1593 |
1.0845 |
3.0314 |
2.4871 |
2.5032 |
3.0702 |
| 1.7777 |
| H8 |
2.1593 |
1.0845 |
3.0314 |
2.4871 |
3.0702 |
2.5032 |
1.7777 |
|
Maximum atom distance is 4.6177Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br4 |
109.002 |
|
C2 |
C1 |
Br3 |
109.002 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.307 |
|
C1 |
C2 |
H8 |
112.307 |
|
C2 |
C1 |
H5 |
112.307 |
|
C2 |
C1 |
H6 |
112.307 |
|
Br3 |
C1 |
H5 |
106.391 |
|
Br3 |
C1 |
H6 |
106.391 |
|
Br4 |
C2 |
H7 |
106.391 |
|
Br4 |
C2 |
H8 |
106.391 |
|
H5 |
C1 |
H6 |
110.091 |
|
H7 |
C2 |
H8 |
110.091 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.