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

All data (experiment and calculated) in the CCCBDB for CH2CH2OH (2-hydroxy ethyl radical)

Other names

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   597  
Energy 298.15K   16  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   595  
HOMO-LUMO Energies HOMO energies   486  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  581  
Internal Coordinates bond lengths bond angles  581 
Products of moments of inertia moments of inertia  549 
Rotational Constants rotational constants  561 
Point Group  596 
Vibrations Vibrational Frequencies vibrations x559x
Vibrational Intensities  551 
Zero-point energies  559 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   371  
Dipole dipole  371 
Quadrupole quadrupole  365 
Polarizability polarizability  344 
Other results Spin   593  
Number of basis functions   27  
Diagnostics   0  
Conformations   2 x