|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2BrCH2Br (Ethane, 1,2-dibromo-)
1Ag C2H
1910171554
InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2 INChIKey=PAAZPARNPHGIKF-UHFFFAOYSA-N
PBE1PBE/6-311G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4910 |
0.5691 |
0.0000 |
|
0.4576 |
0.5963 |
0.0000 |
| C2 |
-0.4910 |
-0.5691 |
0.0000 |
|
-0.4576 |
-0.5963 |
0.0000 |
| Br3 |
-0.4910 |
2.2592 |
0.0000 |
|
2.3118 |
-0.0224 |
0.0000 |
| Br4 |
0.4910 |
-2.2592 |
0.0000 |
|
-2.3118 |
0.0224 |
0.0000 |
| H5 |
1.1163 |
0.5725 |
0.8901 |
|
0.3341 |
1.2093 |
0.8901 |
| H6 |
1.1163 |
0.5725 |
-0.8901 |
|
0.3341 |
1.2093 |
-0.8901 |
| H7 |
-1.1163 |
-0.5725 |
0.8901 |
|
-0.3341 |
-1.2093 |
0.8901 |
| H8 |
-1.1163 |
-0.5725 |
-0.8901 |
|
-0.3341 |
-1.2093 |
-0.8901 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5032 |
1.9547 |
2.8283 |
1.0878 |
1.0878 |
2.1631 |
2.1631 |
| C2 |
1.5032 |
| 2.8283 |
1.9547 |
2.1631 |
2.1631 |
1.0878 |
1.0878 |
| Br3 |
1.9547 |
2.8283 |
| 4.6239 |
2.4941 |
2.4941 |
3.0335 |
3.0335 |
| Br4 |
2.8283 |
1.9547 |
4.6239 |
| 3.0335 |
3.0335 |
2.4941 |
2.4941 |
| H5 |
1.0878 |
2.1631 |
2.4941 |
3.0335 |
| 1.7803 |
2.5092 |
3.0766 |
| H6 |
1.0878 |
2.1631 |
2.4941 |
3.0335 |
1.7803 |
| 3.0766 |
2.5092 |
| H7 |
2.1631 |
1.0878 |
3.0335 |
2.4941 |
2.5092 |
3.0766 |
| 1.7803 |
| H8 |
2.1631 |
1.0878 |
3.0335 |
2.4941 |
3.0766 |
2.5092 |
1.7803 |
|
Maximum atom distance is 4.6239Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br4 |
109.054 |
|
C2 |
C1 |
Br3 |
109.054 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.205 |
|
C1 |
C2 |
H8 |
112.205 |
|
C2 |
C1 |
H5 |
112.205 |
|
C2 |
C1 |
H6 |
112.205 |
|
Br3 |
C1 |
H5 |
106.623 |
|
Br3 |
C1 |
H6 |
106.623 |
|
Br4 |
C2 |
H7 |
106.623 |
|
Br4 |
C2 |
H8 |
106.623 |
|
H5 |
C1 |
H6 |
109.822 |
|
H7 |
C2 |
H8 |
109.822 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.