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

All data (experiment and calculated) in the CCCBDB for C3H7ONO (Propyl nitrite)

Other names
n-C3H7ONO; Nitrous acid, n-propyl ester; Nitrous acid, propyl ester; n-Propyl nitrite; Propanol nitrite; Propyl nitrite;
INChI
InChI=1/C3H7NO2/c1-2-3-6-4-5/h2-3H2,1H3

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   200  
Energy 298.15K   7  
Atomization Enthalpy 298.15K x0x
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   199  
HOMO-LUMO Energies HOMO energies   194  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  195  
Internal Coordinates bond lengths bond angles  195 
Products of moments of inertia moments of inertia  183 
Rotational Constants rotational constants  188 
Point Group  200 
Vibrations Vibrational Frequencies vibrations  188 
Vibrational Intensities  185 
Zero-point energies  188 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   113  
Dipole dipole  113 
Quadrupole quadrupole  114 
Polarizability polarizability  114 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   3  
Conformations   1