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

All data (experiment and calculated) in the CCCBDB for DO (Hydroxyl-d)

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   321  
Energy 298.15K   257  
Atomization Enthalpy 298.15K x255x
Atomization Enthalpy 0K x261x
Entropy (298.15K) entropy x216x
Entropy at any temperature   216  
Integrated Heat Capacity integrated heat capacity x216x
Heat Capacity (Cp) Heat capacity x216x
Nuclear Repulsion Energy   278  
HOMO-LUMO Energies HOMO energies   276  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x234  
Internal Coordinates bond lengths bond angles x234x
Products of moments of inertia moments of inertia x253x
Rotational Constants rotational constants x257x
Point Group  259 
Vibrations Vibrational Frequencies vibrations x259x
Vibrational Intensities  232 
Zero-point energies x259x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   189  
Dipole dipole  164 
Quadrupole quadrupole  167 
Polarizability polarizability  154 
Other results Spin   185  
Number of basis functions   4  
Diagnostics   6  
Conformations   1