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

All data (experiment and calculated) in the CCCBDB for CH3NO2 (Methane, nitro-)

Other names
Methane, nitro-; Nitrocarbol; Nitrometan; Nitromethane; UN 1261;
INChI
InChI=1/CH3NO2/c1-2(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 x    
Energy 0K   254  
Energy 298.15K   221  
Atomization Enthalpy 298.15K x217x
Atomization Enthalpy 0K x219x
Entropy (298.15K) entropy x186x
Entropy at any temperature   186  
Integrated Heat Capacity integrated heat capacity x186x
Heat Capacity (Cp) Heat capacity  186 
Nuclear Repulsion Energy   216  
HOMO-LUMO Energies HOMO energies   212  
Barriers to Internal Rotation internal rotation  9 
Geometries Cartesians x185  
Internal Coordinates bond lengths bond angles x185x
Products of moments of inertia moments of inertia x201x
Rotational Constants rotational constants x207x
Point Group  207 
Vibrations Vibrational Frequencies vibrations x202x
Vibrational Intensities  199 
Zero-point energies  202 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   166  
Dipole dipole x167x
Quadrupole quadrupole  161 
Polarizability polarizability  175 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1