National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   277  
Energy 298.15K   211  
Atomization Enthalpy 298.15K x206x
Atomization Enthalpy 0K x206x
Entropy (298.15K) entropy x175x
Entropy at any temperature   175  
Integrated Heat Capacity integrated heat capacity x175x
Heat Capacity (Cp) Heat capacity  175 
Nuclear Repulsion Energy   235  
HOMO-LUMO Energies HOMO energies   233  
Barriers to Internal Rotation internal rotation  225 
Geometries Cartesians x208  
Internal Coordinates bond lengths bond angles x208x
Products of moments of inertia moments of inertia x223x
Rotational Constants rotational constants x228x
Point Group  228 
Vibrations Vibrational Frequencies vibrations x3345x
Vibrational Intensities  237 
Zero-point energies  223 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   176  
Dipole dipole x197x
Quadrupole quadrupole  181 
Polarizability polarizability  190 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36