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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   190  
Energy 298.15K   166  
Atomization Enthalpy 298.15K x161x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy  154 
Entropy at any temperature   154  
Integrated Heat Capacity integrated heat capacity  154 
Heat Capacity (Cp) Heat capacity  154 
Nuclear Repulsion Energy   184  
HOMO-LUMO Energies HOMO energies   178  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  158  
Internal Coordinates bond lengths bond angles x158x
Products of moments of inertia moments of inertia x176x
Rotational Constants rotational constants x181x
Point Group  181 
Vibrations Vibrational Frequencies vibrations  178 
Vibrational Intensities  177 
Zero-point energies  178 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  157 
Quadrupole quadrupole  152 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1