|
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 CH2Br2 (dibromomethane)
1A1 C2V
1910171554
InChI=1S/CH2Br2/c2-1-3/h1H2 INChIKey=FJBFPHVGVWTDIP-UHFFFAOYSA-N
QCISD(T)=FULL/aug-cc-pVDZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.9470 |
|
0.9470 |
0.0000 |
0.0000 |
H2 |
-0.9112 |
0.0000 |
1.5556 |
|
1.5556 |
-0.9112 |
0.0000 |
H3 |
0.9112 |
0.0000 |
1.5556 |
|
1.5556 |
0.9112 |
0.0000 |
Br4 |
0.0000 |
1.6231 |
-0.1256 |
|
-0.1256 |
0.0000 |
1.6231 |
Br5 |
0.0000 |
-1.6231 |
-0.1256 |
|
-0.1256 |
0.0000 |
-1.6231 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
Br4 |
Br5 |
C1 |
|
1.0957 |
1.0957 |
1.9456 |
1.9456 |
H2 |
1.0957 |
| 1.8224 |
2.5083 |
2.5083 |
H3 |
1.0957 |
1.8224 |
| 2.5083 |
2.5083 |
Br4 |
1.9456 |
2.5083 |
2.5083 |
| 3.2463 |
Br5 |
1.9456 |
2.5083 |
2.5083 |
3.2463 |
|
Maximum atom distance is 3.2463Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br4 |
C1 |
Br5 |
113.082 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
H3 |
112.525 |
|
H2 |
C1 |
Br4 |
107.831 |
H2 |
C1 |
Br5 |
107.831 |
|
H3 |
C1 |
Br4 |
107.831 |
H3 |
C1 |
Br5 |
107.831 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.