return to home page

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   473  
Energy 298.15K   11  
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   470  
HOMO-LUMO Energies HOMO energies   462  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  463  
Internal Coordinates bond lengths bond angles  463 
Products of moments of inertia moments of inertia  441 
Rotational Constants rotational constants  452 
Point Group  471 
Vibrations Vibrational Frequencies vibrations  450 
Vibrational Intensities  447 
Zero-point energies  450 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   298  
Dipole dipole  356 
Quadrupole quadrupole  328 
Polarizability polarizability  299 
Other results Spin   0  
Number of basis functions   49  
Diagnostics   3  
Conformations   2 x