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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
ethanol-2-yl;
INChI
InChI=1S/C2H5O/c1-2-3/h3H,1-2H2

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   612  
Energy 298.15K   12  
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   608  
HOMO-LUMO Energies HOMO energies   499  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  594  
Internal Coordinates bond lengths bond angles  594 
Products of moments of inertia moments of inertia  565 
Rotational Constants rotational constants  573 
Point Group  609 
Vibrations Vibrational Frequencies vibrations x573x
Vibrational Intensities  565 
Zero-point energies  573 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   394  
Dipole dipole  394 
Quadrupole quadrupole  394 
Polarizability polarizability  366 
Other results Spin   606  
Number of basis functions   25  
Diagnostics   0  
Conformations   2 x