National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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
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

Calculated geometries for CH3Br (methyl bromide).
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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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