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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

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

All data (experiment and calculated) in the CCCBDB for C2H6N2O2 ((E)-Azodioxymethane)

Other names
(E)-(CH3NO)2; Diazene, dimethyl-, 1,2-dioxide, (E)-; (E)-1,2-dimethyldiazene 1,2-dioxide;

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   218  
Energy 298.15K   166  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy  154 
Entropy at any temperature   154  
Integrated Heat Capacity integrated heat capacity  154 
Heat Capacity (Cp) Heat capacity  154 
Nuclear Repulsion Energy   203  
HOMO-LUMO Energies HOMO energies   199  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  187  
Internal Coordinates bond lengths bond angles  187 
Products of moments of inertia moments of inertia  198 
Rotational Constants rotational constants  202 
Point Group  202 
Vibrations Vibrational Frequencies vibrations  5970 
Vibrational Intensities  210 
Zero-point energies  199 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   166  
Dipole dipole  170 
Quadrupole quadrupole  167 
Polarizability polarizability  150 
Other results Spin   0  
Number of basis functions   4  
Conformations   2 x
2015 06 10 17:36