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

All data (experiment and calculated) in the CCCBDB for CH3CH(CH3)ONO (Iso-propyl nitrite)

Other names
2-Propanol nitrite; i-C3H7ONO; iso-Propyl nitrite; Isopropylester kyseliny dusite; Nitrous acid, 1-methylethyl ester; Nitrous acid, isopropyl ester; isopropyl nitrite;
INChI
InChI=1/C3H7NO2/c1-3(2)6-4-5/h3H,1-2H3

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   175  
Energy 298.15K   165  
Atomization Enthalpy 298.15K x161x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy  155 
Entropy at any temperature   155  
Integrated Heat Capacity integrated heat capacity  154 
Heat Capacity (Cp) Heat capacity  154 
Nuclear Repulsion Energy   169  
HOMO-LUMO Energies HOMO energies   162  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  144  
Internal Coordinates bond lengths bond angles x144x
Products of moments of inertia moments of inertia x162x
Rotational Constants rotational constants x166x
Point Group  166 
Vibrations Vibrational Frequencies vibrations  165 
Vibrational Intensities  164 
Zero-point energies  165 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  148 
Quadrupole quadrupole  145 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1