return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > All data for one species

All data (experiment and calculated) in the CCCBDB for C4H4O+ (Furan cation)

1907021335
INChI
InChI=1/C4H5O/c1-2-4-5-3-1/h1,3-4H,2H2/q+1
InChI=1S/C4H5O/c1-2-4-5-3-1/h1,3-4H,2H2/q+1

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   54  
Energy 298.15K   38  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   53  
HOMO-LUMO Energies HOMO energies   46  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  55  
Internal Coordinates bond lengths bond angles  55 
Products of moments of inertia moments of inertia  44 
Rotational Constants rotational constants  46 
Point Group  57 
Vibrations Vibrational Frequencies vibrations  44 
Vibrational Intensities  44 
Zero-point energies  44 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   34  
Dipole dipole  42 
Quadrupole quadrupole  40 
Polarizability polarizability  45 
Other results Spin   48  
Number of basis functions   38  
Conformations   1