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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   173  
Energy 298.15K   163  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  160 
Entropy (298.15K) entropy  152 
Entropy at any temperature   152  
Integrated Heat Capacity integrated heat capacity  151 
Heat Capacity (Cp) Heat capacity  151 
Nuclear Repulsion Energy   166  
HOMO-LUMO Energies HOMO energies   156  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  142  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  159 
Rotational Constants rotational constants  162 
Point Group  162 
Vibrations Vibrational Frequencies vibrations  161 
Vibrational Intensities  161 
Zero-point energies  161 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole  146 
Quadrupole quadrupole  143 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   3  
Conformations   1