return to home page

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

All data (experiment and calculated) in the CCCBDB for C3H4O2 (2-Propenoic acid)

Other names
2-Propenoic acid; Acroleic acid; Acrylic acid; Acrylic acid, glacial; Acrylic acid, inhibited; Ethylenecarboxylic acid; Glacial acrylic acid; Kyselina akrylova; Propene acid; Propenoic acid; Rcra waste number U008; UN 2218; Vinylformic acid;
INChI
InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)

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   211  
Energy 298.15K   184  
Atomization Enthalpy 298.15K x179x
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   192  
HOMO-LUMO Energies HOMO energies   187  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  166  
Internal Coordinates bond lengths bond angles  166 
Products of moments of inertia moments of inertia  182 
Rotational Constants rotational constants  186 
Point Group  186 
Vibrations Vibrational Frequencies vibrations  184 
Vibrational Intensities  184 
Zero-point energies  184 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole  160 
Quadrupole quadrupole  153 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1