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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   266  
Energy 298.15K   235  
Atomization Enthalpy 298.15K x225x
Atomization Enthalpy 0K  225 
Entropy (298.15K) entropy  196 
Entropy at any temperature   196  
Integrated Heat Capacity integrated heat capacity  196 
Heat Capacity (Cp) Heat capacity  196 
Nuclear Repulsion Energy   226  
HOMO-LUMO Energies HOMO energies   216  
Barriers to Internal Rotation internal rotation  27 
Geometries Cartesians  195  
Internal Coordinates bond lengths bond angles x195x
Products of moments of inertia moments of inertia  212 
Rotational Constants rotational constants  216 
Point Group  216 
Vibrations Vibrational Frequencies vibrations x211x
Vibrational Intensities  210 
Zero-point energies  211 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   168  
Dipole dipole x170x
Quadrupole quadrupole  163 
Polarizability polarizability  143 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1