|
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
BLYP/STO-3G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4915 |
0.6140 |
0.0000 |
|
0.7012 |
0.3561 |
0.0000 |
| C2 |
-0.4915 |
-0.6140 |
0.0000 |
|
-0.7012 |
-0.3561 |
0.0000 |
| Br3 |
-0.4915 |
2.3161 |
0.0000 |
|
2.1673 |
-0.9532 |
0.0000 |
| Br4 |
0.4915 |
-2.3161 |
0.0000 |
|
-2.1673 |
0.9532 |
0.0000 |
| H5 |
1.1428 |
0.5821 |
0.9020 |
|
0.8028 |
1.0001 |
0.9020 |
| H6 |
1.1428 |
0.5821 |
-0.9020 |
|
0.8028 |
1.0001 |
-0.9020 |
| H7 |
-1.1428 |
-0.5821 |
0.9020 |
|
-0.8028 |
-1.0001 |
0.9020 |
| H8 |
-1.1428 |
-0.5821 |
-0.9020 |
|
-0.8028 |
-1.0001 |
-0.9020 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5729 |
1.9656 |
2.9300 |
1.1130 |
1.1130 |
2.2170 |
2.2170 |
| C2 |
1.5729 |
| 2.9300 |
1.9656 |
2.2170 |
2.2170 |
1.1130 |
1.1130 |
| Br3 |
1.9656 |
2.9300 |
| 4.7353 |
2.5477 |
2.5477 |
3.1044 |
3.1044 |
| Br4 |
2.9300 |
1.9656 |
4.7353 |
| 3.1044 |
3.1044 |
2.5477 |
2.5477 |
| H5 |
1.1130 |
2.2170 |
2.5477 |
3.1044 |
| 1.8039 |
2.5650 |
3.1358 |
| H6 |
1.1130 |
2.2170 |
2.5477 |
3.1044 |
1.8039 |
| 3.1358 |
2.5650 |
| H7 |
2.2170 |
1.1130 |
3.1044 |
2.5477 |
2.5650 |
3.1358 |
| 1.8039 |
| H8 |
2.2170 |
1.1130 |
3.1044 |
2.5477 |
3.1358 |
2.5650 |
1.8039 |
|
Maximum atom distance is 4.7353Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Br4 |
111.312 |
|
C2 |
C1 |
Br3 |
111.312 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.083 |
|
C1 |
C2 |
H8 |
110.083 |
|
C2 |
C1 |
H5 |
110.083 |
|
C2 |
C1 |
H6 |
110.083 |
|
Br3 |
C1 |
H5 |
108.506 |
|
Br3 |
C1 |
H6 |
108.506 |
|
Br4 |
C2 |
H7 |
108.506 |
|
Br4 |
C2 |
H8 |
108.506 |
|
H5 |
C1 |
H6 |
108.273 |
|
H7 |
C2 |
H8 |
108.273 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.