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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for CH4 (Methane)

Other names
Biogas; Fire damp; Marsh gas; Methane; Methyl hydride; R 50; UN 1971; UN 1972;
INChI
InChI=1/CH4/h1H4

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   837  
Energy 298.15K   307  
Atomization Enthalpy 298.15K x301x
Atomization Enthalpy 0K x302x
Entropy (298.15K) entropy x260x
Entropy at any temperature   260  
Integrated Heat Capacity integrated heat capacity x260x
Heat Capacity (Cp) Heat capacity x260x
Nuclear Repulsion Energy   790  
HOMO-LUMO Energies HOMO energies   775  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x741  
Internal Coordinates bond lengths bond angles x741x
Products of moments of inertia moments of inertia x763x
Rotational Constants rotational constants x767x
Point Group  770 
Vibrations Vibrational Frequencies vibrations x767x
Vibrational Intensities  603 
Zero-point energies x767x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   389  
Dipole dipole x431x
Quadrupole quadrupole  388 
Polarizability polarizability x365x
Other results Spin   4  
Number of basis functions   9  
Diagnostics   6  
Conformations   1