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

All data (experiment and calculated) in the CCCBDB for C4H6O2 (Crotonic Acid)

Other names
2-Butenoic acid, (E)-; (E)-Crotonic acid; (E)-2-Butenoic acid; trans-Crotonic Acid; trans-2-Butenoic Acid; a-butenoic acid, trans; -methylacrylic acid, trans; 3-Methylacrylic acid, trans;
INChI
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   282  
Energy 298.15K   7  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   280  
HOMO-LUMO Energies HOMO energies   277  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  277  
Internal Coordinates bond lengths bond angles  277 
Products of moments of inertia moments of inertia  268 
Rotational Constants rotational constants  273 
Point Group  281 
Vibrations Vibrational Frequencies vibrations  272 
Vibrational Intensities  259 
Zero-point energies  272 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   179  
Dipole dipole  239 
Quadrupole quadrupole  210 
Polarizability polarizability  179 
Other results Spin   0  
Number of basis functions   25  
Diagnostics   0  
Conformations   1