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 HNO3 (Nitric acid)

1907021335
Other names
Acide nitrique; Acido nitrico; Aqua fortis; Azotic acid; Azotowy kwas; Hydrogen nitrate; Kyselina dusicne; NA 1760; Nitric Acid; Nitric acid fuming; Salpetersaure; Salpeterzuuroplossingen;
INChI
InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4)

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   616  
Energy 298.15K   71  
Atomization Enthalpy 298.15K x50x
Atomization Enthalpy 0K x50x
Entropy (298.15K) entropy x25x
Entropy at any temperature   25  
Integrated Heat Capacity integrated heat capacity x25x
Heat Capacity (Cp) Heat capacity x25x
Nuclear Repulsion Energy   589  
HOMO-LUMO Energies HOMO energies   535  
Barriers to Internal Rotation internal rotation  373 
Geometries Cartesians x562  
Internal Coordinates bond lengths bond angles x562x
Products of moments of inertia moments of inertia x562x
Rotational Constants rotational constants x572x
Point Group  589 
Vibrations Vibrational Frequencies vibrations fun. 559x
Vibrational Intensities  752 
Zero-point energies x559x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   413  
Electronic States Electronic states x 0  
Electrostatics Atom charges   384  
Dipole dipole x493x
Quadrupole quadrupole  433 
Polarizability polarizability  447 
Other results Spin   0  
Number of basis functions   35  
Conformations   1