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

All data (experiment and calculated) in the CCCBDB for CH3ONO (Methyl nitrite)

Other names
Methyl ester of nitrous acid; Methyl nitrite; Methylester kyseliny dusite; Nitrous acid, methyl ester;
INChI
InChI=1/CH3NO2/c1-4-2-3/h1H3

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   245  
Energy 298.15K   234  
Atomization Enthalpy 298.15K x225x
Atomization Enthalpy 0K  225 
Entropy (298.15K) entropy  197 
Entropy at any temperature   197  
Integrated Heat Capacity integrated heat capacity  196 
Heat Capacity (Cp) Heat capacity  196 
Nuclear Repulsion Energy   205  
HOMO-LUMO Energies HOMO energies   194  
Barriers to Internal Rotation internal rotation  27 
Geometries Cartesians  175  
Internal Coordinates bond lengths bond angles x175x
Products of moments of inertia moments of inertia  192 
Rotational Constants rotational constants  195 
Point Group  195 
Vibrations Vibrational Frequencies vibrations x192x
Vibrational Intensities  191 
Zero-point energies  192 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole x155x
Quadrupole quadrupole  150 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1