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

All data (experiment and calculated) in the CCCBDB for HDO (Water-d1)

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   641  
Energy 298.15K   238  
Atomization Enthalpy 298.15K x226x
Atomization Enthalpy 0K x232x
Entropy (298.15K) entropy x188x
Entropy at any temperature   188  
Integrated Heat Capacity integrated heat capacity x188x
Heat Capacity (Cp) Heat capacity x188x
Nuclear Repulsion Energy   600  
HOMO-LUMO Energies HOMO energies   598  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x560  
Internal Coordinates bond lengths bond angles  560 
Products of moments of inertia moments of inertia x569x
Rotational Constants rotational constants x581x
Point Group  582 
Vibrations Vibrational Frequencies vibrations x578x
Vibrational Intensities  515 
Zero-point energies x578x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   372  
Dipole dipole x432x
Quadrupole quadrupole  399 
Polarizability polarizability  351 
Other results Spin   0  
Number of basis functions   36  
Diagnostics   6  
Conformations   1