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 CH3ONO (Methyl nitrite)

Other names
Methyl ester of nitrous acid; Methyl nitrite; Methylester kyseliny dusite; Nitrous acid, methyl ester;

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      
Energy 0K   288  
Energy 298.15K   223  
Atomization Enthalpy 298.15K x213x
Atomization Enthalpy 0K  212 
Entropy (298.15K) entropy  184 
Entropy at any temperature   184  
Integrated Heat Capacity integrated heat capacity  184 
Heat Capacity (Cp) Heat capacity  184 
Nuclear Repulsion Energy   245  
HOMO-LUMO Energies HOMO energies   239  
Barriers to Internal Rotation internal rotation  675 
Geometries Cartesians  217  
Internal Coordinates bond lengths bond angles x217x
Products of moments of inertia moments of inertia  234 
Rotational Constants rotational constants  237 
Point Group  237 
Vibrations Vibrational Frequencies vibrations x3480x
Vibrational Intensities  250 
Zero-point energies  232 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   178  
Dipole dipole x200x
Quadrupole quadrupole  183 
Polarizability polarizability  161 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36