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 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;

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   232  
Energy 298.15K   187  
Atomization Enthalpy 298.15K x180x
Atomization Enthalpy 0K x185x
Entropy (298.15K) entropy x170x
Entropy at any temperature   170  
Integrated Heat Capacity integrated heat capacity x170x
Heat Capacity (Cp) Heat capacity x170x
Nuclear Repulsion Energy   208  
HOMO-LUMO Energies HOMO energies   201  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  178  
Internal Coordinates bond lengths bond angles  178 
Products of moments of inertia moments of inertia  196 
Rotational Constants rotational constants  200 
Point Group  201 
Vibrations Vibrational Frequencies vibrations x4221x
Vibrational Intensities  212 
Zero-point energies x201x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   163  
Dipole dipole x172x
Quadrupole quadrupole  166 
Polarizability polarizability  148 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36