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

All data (experiment and calculated) in the CCCBDB for C4H6O2 (2-Propenoic acid, methyl ester)

Other names
2-Propenoic acid, methyl ester; Acrylate de methyle; Acrylic acid methyl ester; Acrylsaeuremethylester; Curithane 103; Methoxycarbonylethylene; Methyl 2-propenoate; Methyl acrylate; Methyl acrylate, inhibited; Methyl ester of 2-propenoic acid; Methyl prop-2-enoate; Methyl propenate; Methyl propenoate; Methylacrylaat; Methyl-acrylat; Methylester kyseliny akrylove; Metilacrilato; UN 1919;
INChI
InChI=1/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3

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   188  
Energy 298.15K   164  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  160 
Entropy (298.15K) entropy  151 
Entropy at any temperature   151  
Integrated Heat Capacity integrated heat capacity  151 
Heat Capacity (Cp) Heat capacity  151 
Nuclear Repulsion Energy   181  
HOMO-LUMO Energies HOMO energies   172  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  156  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  173 
Rotational Constants rotational constants  177 
Point Group  177 
Vibrations Vibrational Frequencies vibrations  174 
Vibrational Intensities  174 
Zero-point energies  174 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   153  
Dipole dipole  155 
Quadrupole quadrupole  150 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1