Listing of experimental geometry data for CH3Br (methyl bromide)
Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
| A |
B |
C |
| 5.24631 |
0.32192 |
0.32192 |
Rotational Constants from
1981Gra:394
Calculated rotational constants
for CH3Br (methyl bromide).
Point Group C3v
Internal coordinates (distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
| Description |
Value |
Connectivity |
Reference |
Comment |
| Atom 1 |
Atom 2 |
Atom 3 |
Atom 4 |
| rCBr |
1.934 |
1 |
2 |
|
|
1998Kuc |
re |
| rCH |
1.082 |
1 |
3 |
|
|
1998Kuc |
re |
| aHCH |
111.157 |
3 |
1 |
4 |
|
1998Kuc |
equilibrium |
| aHCBr |
107.72 |
2 |
1 |
3 |
|
1998Kuc |
from HCH |
Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
| Bond Type |
Count |
| C-Br |
1 |
| H-C |
3 |
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1
| 0.0000
| 0.0000
| -1.5159
|
| Br2
| 0.0000
| 0.0000
| 0.4181
|
| H3
| 0.0000
| 1.0309
| -1.8455
|
| H4
| 0.8928
| -0.5155
| -1.8455
|
| H5
| -0.8928
| -0.5155
| -1.8455
|
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
H4 |
H5 |
| C1 | | 1.9340 | 1.0823 | 1.0823 | 1.0823 |
|---|
| Br2 | 1.9340 | | 2.4873 | 2.4873 | 2.4873 |
|---|
| H3 | 1.0823 | 2.4873 | | 1.7856 | 1.7856 |
|---|
| H4 | 1.0823 | 2.4873 | 1.7856 | | 1.7856 |
|---|
| H5 | 1.0823 | 2.4873 | 1.7856 | 1.7856 | |
|---|
Calculated geometries
for CH3Br (methyl bromide).
References
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| squib |
reference |
DOI |
| 1981Gra:394 |
G Graner " The methyl bromide molecule: A critical consideration of perturbations in spectra" J. Mol. Spec. 90, 394-438, (1981) |
10.1016/0022-2852(81)90136-3 |
| 1998Kuc |
K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 |
|
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