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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
B2PLYP/6-31G**
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.4956 |
0.5688 |
0.0000 |
|
0.6574 |
0.3701 |
0.0000 |
C2 |
-0.4956 |
-0.5688 |
0.0000 |
|
-0.6574 |
-0.3701 |
0.0000 |
Br3 |
-0.4956 |
2.2739 |
0.0000 |
|
2.1263 |
-0.9460 |
0.0000 |
Br4 |
0.4956 |
-2.2739 |
0.0000 |
|
-2.1263 |
0.9460 |
0.0000 |
H5 |
1.1157 |
0.5732 |
0.8915 |
|
0.7874 |
0.9764 |
0.8915 |
H6 |
1.1157 |
0.5732 |
-0.8915 |
|
0.7874 |
0.9764 |
-0.8915 |
H7 |
-1.1157 |
-0.5732 |
0.8915 |
|
-0.7874 |
-0.9764 |
0.8915 |
H8 |
-1.1157 |
-0.5732 |
-0.8915 |
|
-0.7874 |
-0.9764 |
-0.8915 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.5088 |
1.9722 |
2.8427 |
1.0859 |
1.0859 |
2.1668 |
2.1668 |
C2 |
1.5088 |
| 2.8427 |
1.9722 |
2.1668 |
2.1668 |
1.0859 |
1.0859 |
Br3 |
1.9722 |
2.8427 |
| 4.6545 |
2.5066 |
2.5066 |
3.0472 |
3.0472 |
Br4 |
2.8427 |
1.9722 |
4.6545 |
| 3.0472 |
3.0472 |
2.5066 |
2.5066 |
H5 |
1.0859 |
2.1668 |
2.5066 |
3.0472 |
| 1.7829 |
2.5087 |
3.0777 |
H6 |
1.0859 |
2.1668 |
2.5066 |
3.0472 |
1.7829 |
| 3.0777 |
2.5087 |
H7 |
2.1668 |
1.0859 |
3.0472 |
2.5066 |
2.5087 |
3.0777 |
| 1.7829 |
H8 |
2.1668 |
1.0859 |
3.0472 |
2.5066 |
3.0777 |
2.5087 |
1.7829 |
|
Maximum atom distance is 4.6545Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Br4 |
108.768 |
|
C2 |
C1 |
Br3 |
108.768 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
112.221 |
|
C1 |
C2 |
H8 |
112.221 |
C2 |
C1 |
H5 |
112.221 |
|
C2 |
C1 |
H6 |
112.221 |
Br3 |
C1 |
H5 |
106.466 |
|
Br3 |
C1 |
H6 |
106.466 |
Br4 |
C2 |
H7 |
106.466 |
|
Br4 |
C2 |
H8 |
106.466 |
H5 |
C1 |
H6 |
110.353 |
|
H7 |
C2 |
H8 |
110.353 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.