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

All data (experiment and calculated) in the CCCBDB for C4H6O2 (2,3-Butanedione)

Other names
2,3-Butadione; 2,3-Butanedione; 2,3-Diketobutane; 2,3-Dioxobutane; Biacetyl; Butadione; Butane-2,3-dione; Butanedione; Diacetyl; Dimethyl diketone; Dimethyl glyoxal; Glyoxal, dimethyl-; UN 2346;
INChI
InChI=1/C4H6O2/c1-3(5)4(2)6/h1-2H3

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      
Energy 0K   226  
Energy 298.15K   16  
Atomization Enthalpy 298.15K x12x
Atomization Enthalpy 0K  200 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   229  
HOMO-LUMO Energies HOMO energies   222  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  229  
Internal Coordinates bond lengths bond angles x229x
Products of moments of inertia moments of inertia  216 
Rotational Constants rotational constants  229 
Point Group  230 
Vibrations Vibrational Frequencies vibrations x239x
Vibrational Intensities  239 
Zero-point energies  239 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole  154 
Quadrupole quadrupole  154 
Polarizability polarizability  155 
Other results Spin   0  
Number of basis functions   30  
Diagnostics   3  
Conformations   3 x