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 C3O2 (Carbon suboxide)

Other names
1,2-Propadiene-1,3-dione; Carbon oxide (C3O2); Carbon suboxide; propa-1,2-diene-1,3-dione;

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   243  
Energy 298.15K   194  
Atomization Enthalpy 298.15K x189x
Atomization Enthalpy 0K x196x
Entropy (298.15K) entropy x176x
Entropy at any temperature   176  
Integrated Heat Capacity integrated heat capacity x176x
Heat Capacity (Cp) Heat capacity x175x
Nuclear Repulsion Energy   212  
HOMO-LUMO Energies HOMO energies   204  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x189  
Internal Coordinates bond lengths bond angles x189x
Products of moments of inertia moments of inertia x199x
Rotational Constants rotational constants x203x
Point Group  215 
Vibrations Vibrational Frequencies vibrations x2042x
Vibrational Intensities  207 
Zero-point energies x207x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   161  
Dipole dipole x174x
Quadrupole quadrupole  169 
Polarizability polarizability  153 
Other results Spin   9  
Number of basis functions   10  
Conformations   2 x
2015 06 10 17:36