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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;
INChI
InChI=1/CH3Br/c1-2/h1H3

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   231  
Energy 298.15K   209  
Atomization Enthalpy 298.15K x197x
Atomization Enthalpy 0K x197x
Entropy (298.15K) entropy x187x
Entropy at any temperature   187  
Integrated Heat Capacity integrated heat capacity x187x
Heat Capacity (Cp) Heat capacity x187x
Nuclear Repulsion Energy   207  
HOMO-LUMO Energies HOMO energies   205  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x207  
Internal Coordinates bond lengths bond angles x207x
Products of moments of inertia moments of inertia x204x
Rotational Constants rotational constants x207x
Point Group  208 
Vibrations Vibrational Frequencies vibrations x208x
Vibrational Intensities  204 
Zero-point energies x208x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   134  
Dipole dipole x133x
Quadrupole quadrupole x128x
Polarizability polarizability x135x
Other results Spin   0  
Number of basis functions   4  
Diagnostics   6  
Conformations   1