National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for CH3Br (methyl bromide)

Other names
Embafume; Halon 1001; Methane, bromo-; Curafume; Monobromomethane; Methylbromid; Bromomethane;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   258  
Energy 298.15K   198  
Atomization Enthalpy 298.15K x186x
Atomization Enthalpy 0K x186x
Entropy (298.15K) entropy x176x
Entropy at any temperature   176  
Integrated Heat Capacity integrated heat capacity x176x
Heat Capacity (Cp) Heat capacity x176x
Nuclear Repulsion Energy   232  
HOMO-LUMO Energies HOMO energies   234  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x234  
Internal Coordinates bond lengths bond angles x234x
Products of moments of inertia moments of inertia x231x
Rotational Constants rotational constants x234x
Point Group  235 
Vibrations Vibrational Frequencies vibrations x2115x
Vibrational Intensities  244 
Zero-point energies x235x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole x170x
Quadrupole quadrupole x154x
Polarizability polarizability x157x
Other results Spin   0  
Number of basis functions   4  
Conformations   1  
2015 06 10 17:36