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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   203  
Energy 298.15K   188  
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   181  
HOMO-LUMO Energies HOMO energies   173  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  154  
Internal Coordinates bond lengths bond angles x154x
Products of moments of inertia moments of inertia x171x
Rotational Constants rotational constants x174x
Point Group  175 
Vibrations Vibrational Frequencies vibrations x176x
Vibrational Intensities  176 
Zero-point energies  176 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   151  
Dipole dipole x150x
Quadrupole quadrupole  147 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1