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

All data (experiment and calculated) in the CCCBDB for CH3NO3 (Methyl nitrate)

Other names
Methyl nitrate; Methylester kyseliny dusicne; Nitric acid, methyl ester;
INChI
InChI=1/CH3NO3/c1-5-2(3)4/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   224  
Energy 298.15K   189  
Atomization Enthalpy 298.15K x185x
Atomization Enthalpy 0K  190 
Entropy (298.15K) entropy  173 
Entropy at any temperature   173  
Integrated Heat Capacity integrated heat capacity  173 
Heat Capacity (Cp) Heat capacity  173 
Nuclear Repulsion Energy   202  
HOMO-LUMO Energies HOMO energies   195  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  174  
Internal Coordinates bond lengths bond angles x174x
Products of moments of inertia moments of inertia x191x
Rotational Constants rotational constants x195x
Point Group  196 
Vibrations Vibrational Frequencies vibrations x195x
Vibrational Intensities  195 
Zero-point energies  195 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   161  
Dipole dipole x165x
Quadrupole quadrupole  160 
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1