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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   253  
Energy 298.15K   19  
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   256  
HOMO-LUMO Energies HOMO energies   250  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  255  
Internal Coordinates bond lengths bond angles x255x
Products of moments of inertia moments of inertia  240 
Rotational Constants rotational constants  256 
Point Group  257 
Vibrations Vibrational Frequencies vibrations x263x
Vibrational Intensities  263 
Zero-point energies  263 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   169  
Dipole dipole  168 
Quadrupole quadrupole  159 
Polarizability polarizability  169 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   3  
Conformations   3 x