|
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 CH2Br (bromomethyl radical)
2A' CS
1910171554
InChI=1S/CH2Br/c1-2/h1H2 INChIKey=AOJDZKCUAATBGE-UHFFFAOYSA-N
CISD/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0076 |
1.5005 |
0.0000 |
|
-0.0000 |
-0.0076 |
1.5005 |
Br2 |
-0.0076 |
-0.3709 |
0.0000 |
|
-0.0000 |
-0.0076 |
-0.3709 |
H3 |
0.1561 |
1.9895 |
0.9472 |
|
0.9472 |
0.1561 |
1.9895 |
H4 |
0.1561 |
1.9895 |
-0.9472 |
|
-0.9472 |
0.1561 |
1.9895 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 |
| 1.8714 |
1.0785 |
1.0785 |
Br2 |
1.8714 |
| 2.5486 |
2.5486 |
H3 |
1.0785 |
2.5486 |
| 1.8944 |
H4 |
1.0785 |
2.5486 |
1.8944 |
|
Maximum atom distance is 2.5486Å
between atoms Br2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
116.962 |
|
Br2 |
C1 |
H4 |
116.962 |
H3 |
C1 |
H4 |
122.871 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.