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

All data (experiment and calculated) in the CCCBDB for C3H4O2 (β–Propiolactone)

Other names
1,3-Propiolactone; β-lactone hydracrylic acid; β-Propanoic acid lactone; β-Propiolactone; β-Propiolakton; β-Propionolactone; β-Propriolactone; β-Proprolactone; 2-Oxacyclobutanone; 2-Oxetanone; 2-Oxooxetane; 3-Hydroxypropionic acid, lactone; 3-Propanolide; 3-Propiolactone; Betaprone; Bpl; Hydracrylic acid β-lactone; Propanoic acid, 3-hydroxy-, β-lactone; Propanolide; Propiolactone; Propiolactone β-; Propionic acid, 3-hydroxy-, β-lactone; beta-lactone hydracrylic acid; beta-Propanoic acid lactone; beta-Propiolactone; beta-Propiolakton; beta-Propionolactone; beta-Propriolactone; beta-Proprolactone; oxetan-2-one;
INChI
InChI=1/C3H4O2/c4-3-1-2-5-3/h1-2H2

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 x    
Energy 0K   227  
Energy 298.15K   194  
Atomization Enthalpy 298.15K x187x
Atomization Enthalpy 0K x194x
Entropy (298.15K) entropy x177x
Entropy at any temperature   177  
Integrated Heat Capacity integrated heat capacity x177x
Heat Capacity (Cp) Heat capacity x177x
Nuclear Repulsion Energy   205  
HOMO-LUMO Energies HOMO energies   197  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  174  
Internal Coordinates bond lengths bond angles  174 
Products of moments of inertia moments of inertia  191 
Rotational Constants rotational constants  196 
Point Group  197 
Vibrations Vibrational Frequencies vibrations x196x
Vibrational Intensities  195 
Zero-point energies x196x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   161  
Dipole dipole x165x
Quadrupole quadrupole  160 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1