return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > All data for one species

All data (experiment and calculated) in the CCCBDB for HClO4 (perchloric acid)

1907021335
INChI
InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)

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   382  
Energy 298.15K   321  
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   378  
HOMO-LUMO Energies HOMO energies   377  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  377  
Internal Coordinates bond lengths bond angles x376x
Products of moments of inertia moments of inertia x366x
Rotational Constants rotational constants x373x
Point Group  382 
Vibrations Vibrational Frequencies vibrations fun. 370x
Vibrational Intensities  361 
Zero-point energies x370x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   250  
Dipole dipole x320x
Quadrupole quadrupole  286 
Polarizability polarizability  290 
Other results Spin   0  
Number of basis functions   29  
Conformations   1