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Experimental data for CH3Br (methyl bromide)

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Other names
Embafume; Halon 1001; Methane, bromo-; Curafume; Monobromomethane; Methylbromid; Bromomethane;
INChI INChIKey SMILES IUPAC name
InChI=1S/CH3Br/c1-2/h1H3 GZUXJHMPEANEGY-UHFFFAOYSA-N CBr Bromomethane
State Conformation
1A1 C3V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -36.40 0.50 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation -21.00 0.50 kJ mol-1 Gurvich
Entropy (298.15K) entropy 245.91   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 10.61   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 42.45   J K-1 mol-1 Gurvich
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A1 2935   Shim       CH3 s-stretch
2 A1 1306   Shim       CH3 s-deform
3 A1 611   Shim       CBr stretch
4 E 3056   Shim       CH3 d-stretch
5 E 1443   Shim       CH3 d-deform
6 E 955   Shim       CH3 rock

vibrational zero-point energy: 7880.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CH3Br (methyl bromide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
5.24631 0.32192 0.32192 1981Gra:394 equilibrium CH379Br

Calculated rotational constants for CH3Br (methyl bromide).
Product of moments of inertia moments of inertia
8811.295amu3Å6   4.03466727310078E-116gm3 cm6
Geometric Data
picture of methyl bromide

Point Group C3v


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCBr 1.934 0.000 1 2 1998Kuc re
rCH 1.082 0.001 1 3 1998Kuc re
aHCH 111.157 0.05 3 1 4 1998Kuc equilibrium
aHCBr 107.72 0 2 1 3 1998Kuc from HCH

Cartesians
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 bond lengths
Distances in Å
  C1 Br2 H3 H4 H5
C1   1.93401.08231.08231.0823
Br2 1.9340   2.48732.48732.4873
H3 1.08232.4873   1.78561.7856
H4 1.08232.48731.7856   1.7856
H5 1.08232.48731.78561.7856  

Calculated geometries for CH3Br (methyl bromide).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 C1 H3 107.728 Br2 C1 H4 107.728
Br2 C1 H5 107.728 H3 C1 H4 111.157
H3 C1 H5 111.157 H4 C1 H5 111.157

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

Connectivity
Atom 1 Atom 2
C1 Br2
C1 H3
C1 H4
C1 H5
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.541 0.003      
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A1 C3v True     1.810 1.810 1984Gra/Gub   C3v 1 1
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for CH3Br (methyl bromide).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A1 C3v True -1.780 -1.780 3.550 1974Hel/Hel(II/6) C3v 1 1

Calculated electric quadrupole moments for CH3Br (methyl bromide).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
5.610   1984Gra/Gub

Calculated electric dipole polarizability for CH3Br (methyl bromide).

References
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squib reference DOI
1974Hel/Hel(II/6) Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974. 10.1007/b19951 
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
1984Gra/Gub CG Gray, KE Gubbins "Theory of molecular fluids. Volume 1:Fundamentals" Clarendon Press, Oxford 1984  
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 10.1007/978-3-642-45748-7 
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989  
Shim Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu 10.6028/NBS.NSRDS.39

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