return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > All data for one species

All data (experiment and calculated) in the CCCBDB for CH2OH (Hydroxymethyl radical)

1907021335
Other names
Hydroxymethyl; Hydroxymethyl radical; Methyl radical, hydroxy-; Methyl, hydroxy-;
INChI
InChI=1S/CH3O/c1-2/h2H,1H2

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   568  
Energy 298.15K   521  
Atomization Enthalpy 298.15K x44x
Atomization Enthalpy 0K x46x
Entropy (298.15K) entropy x17x
Entropy at any temperature   17  
Integrated Heat Capacity integrated heat capacity x17x
Heat Capacity (Cp) Heat capacity x17x
Nuclear Repulsion Energy   533  
HOMO-LUMO Energies HOMO energies   429  
Barriers to Internal Rotation internal rotation  75 
Geometries Cartesians  485  
Internal Coordinates bond lengths bond angles  484 
Products of moments of inertia moments of inertia x486x
Rotational Constants rotational constants x497x
Point Group  534 
Vibrations Vibrational Frequencies vibrations fun. 494x
Vibrational Intensities  618 
Zero-point energies  494 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   308  
Dipole dipole  344 
Quadrupole quadrupole  294 
Polarizability polarizability  333 
Other results Spin   533  
Number of basis functions   60  
Conformations   1