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II.A.3. (XII.A.1.)

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
picture of methyl bromide

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
C11.93401.08231.08231.0823
Br21.93402.48732.48732.4873
H31.08232.48731.78561.7856
H41.08232.48731.78561.7856
H51.08232.48731.78561.7856

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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