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

All data (experiment and calculated) in the CCCBDB for As4 (Arsenic tetramer)


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   321  
Energy 298.15K   8  
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   321  
HOMO-LUMO Energies HOMO energies   321  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x321  
Internal Coordinates bond lengths bond angles x321x
Products of moments of inertia moments of inertia  312 
Rotational Constants rotational constants  318 
Point Group  322 
Vibrations Vibrational Frequencies vibrations  317 
Vibrational Intensities  292 
Zero-point energies  317 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   197  
Dipole dipole  263 
Quadrupole quadrupole  232 
Polarizability polarizability  197 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   1