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

All data (experiment and calculated) in the CCCBDB for CuH (Copper monohydride)


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   410  
Energy 298.15K   7  
Atomization Enthalpy 298.15K  3 
Atomization Enthalpy 0K  161 
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   404  
HOMO-LUMO Energies HOMO energies   198  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x403  
Internal Coordinates bond lengths bond angles x403x
Products of moments of inertia moments of inertia x399x
Rotational Constants rotational constants x402x
Point Group  405 
Vibrations Vibrational Frequencies vibrations x402x
Vibrational Intensities  355 
Zero-point energies x402x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   232  
Dipole dipole  275 
Quadrupole quadrupole  254 
Polarizability polarizability  205 
Other results Spin   0  
Number of basis functions   18  
Diagnostics   0  
Conformations   1