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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
B3LYPultrafine/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4938 |
0.5670 |
0.0000 |
|
0.4555 |
0.5982 |
0.0000 |
| C2 |
-0.4938 |
-0.5670 |
0.0000 |
|
-0.4555 |
-0.5982 |
0.0000 |
| Br3 |
-0.4938 |
2.2829 |
0.0000 |
|
2.3356 |
-0.0223 |
0.0000 |
| Br4 |
0.4938 |
-2.2829 |
0.0000 |
|
-2.3356 |
0.0223 |
0.0000 |
| H5 |
1.1127 |
0.5798 |
0.8896 |
|
0.3430 |
1.2069 |
0.8896 |
| H6 |
1.1127 |
0.5798 |
-0.8896 |
|
0.3430 |
1.2069 |
-0.8896 |
| H7 |
-1.1127 |
-0.5798 |
0.8896 |
|
-0.3430 |
-1.2069 |
0.8896 |
| H8 |
-1.1127 |
-0.5798 |
-0.8896 |
|
-0.3430 |
-1.2069 |
-0.8896 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5037 |
1.9798 |
2.8499 |
1.0838 |
1.0838 |
2.1650 |
2.1650 |
| C2 |
1.5037 |
| 2.8499 |
1.9798 |
2.1650 |
2.1650 |
1.0838 |
1.0838 |
| Br3 |
1.9798 |
2.8499 |
| 4.6713 |
2.5045 |
2.5045 |
3.0609 |
3.0609 |
| Br4 |
2.8499 |
1.9798 |
4.6713 |
| 3.0609 |
3.0609 |
2.5045 |
2.5045 |
| H5 |
1.0838 |
2.1650 |
2.5045 |
3.0609 |
| 1.7792 |
2.5094 |
3.0761 |
| H6 |
1.0838 |
2.1650 |
2.5045 |
3.0609 |
1.7792 |
| 3.0761 |
2.5094 |
| H7 |
2.1650 |
1.0838 |
3.0609 |
2.5045 |
2.5094 |
3.0761 |
| 1.7792 |
| H8 |
2.1650 |
1.0838 |
3.0609 |
2.5045 |
3.0761 |
2.5094 |
1.7792 |
|
Maximum atom distance is 4.6713Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br4 |
109.026 |
|
C2 |
C1 |
Br3 |
109.026 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.580 |
|
C1 |
C2 |
H8 |
112.580 |
|
C2 |
C1 |
H5 |
112.580 |
|
C2 |
C1 |
H6 |
112.580 |
|
Br3 |
C1 |
H5 |
105.938 |
|
Br3 |
C1 |
H6 |
105.938 |
|
Br4 |
C2 |
H7 |
105.938 |
|
Br4 |
C2 |
H8 |
105.938 |
|
H5 |
C1 |
H6 |
110.333 |
|
H7 |
C2 |
H8 |
110.333 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.