return to home page

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

All data (experiment and calculated) in the CCCBDB for C2H5NO3 (Nitric acid, ethyl ester)

Other names
Ethyl nitrate; Ethylester kyseliny dusicne; NA 1993; Nitric acid, ethyl ester; Nitric ether;
INChI
InChI=1/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3

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      
Energy 0K   224  
Energy 298.15K   214  
Atomization Enthalpy 298.15K x194x
Atomization Enthalpy 0K  194 
Entropy (298.15K) entropy  198 
Entropy at any temperature   198  
Integrated Heat Capacity integrated heat capacity  198 
Heat Capacity (Cp) Heat capacity  198 
Nuclear Repulsion Energy   213  
HOMO-LUMO Energies HOMO energies   209  
Barriers to Internal Rotation internal rotation x11x
Geometries Cartesians  184  
Internal Coordinates bond lengths bond angles x184x
Products of moments of inertia moments of inertia x206x
Rotational Constants rotational constants x210x
Point Group  210 
Vibrations Vibrational Frequencies vibrations x209x
Vibrational Intensities  207 
Zero-point energies x209x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole x149x
Quadrupole quadrupole  147 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   4  
Conformations   1