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

All data (experiment and calculated) in the CCCBDB for CH3OH (Methyl alcohol)

Other names
Alcool methylique; Alcool metilico; Carbinol; Colonial spirit; Columbian spirit; Columbian spirits; Hydroxymethane; Metanolo; Methanol; Methyl Alcohol; Methyl hydrate; Methyl hydroxide; Methylalkohol; Methylol; Metylowy alkohol; Monohydroxymethane; Pyroxylic spirit; Rcra waste number U154; Wood alcohol; UN 1230; Wood spirit; Wood naphtha;
INChI
InChI=1/CH4O/c1-2/h2H,1H3

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   675  
Energy 298.15K   271  
Atomization Enthalpy 298.15K x256x
Atomization Enthalpy 0K x259x
Entropy (298.15K) entropy x222x
Entropy at any temperature   222  
Integrated Heat Capacity integrated heat capacity x222x
Heat Capacity (Cp) Heat capacity x222x
Nuclear Repulsion Energy   618  
HOMO-LUMO Energies HOMO energies   570  
Barriers to Internal Rotation internal rotation x16x
Geometries Cartesians x576  
Internal Coordinates bond lengths bond angles x576x
Products of moments of inertia moments of inertia x583x
Rotational Constants rotational constants x595x
Point Group  598 
Vibrations Vibrational Frequencies vibrations x593x
Vibrational Intensities  544 
Zero-point energies x593x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   402  
Dipole dipole x460x
Quadrupole quadrupole  417 
Polarizability polarizability x378x
Other results Spin   9  
Number of basis functions   38  
Diagnostics   6  
Conformations   1