return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for C4H3ClO (Furan, 2-chloro)

1907021335
Other names
2-chlorofuran;
INChI
InChI=1S/C4H3ClO/c5-4-2-1-3-6-4/h1-3H

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   415  
Energy 298.15K   378  
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   416  
HOMO-LUMO Energies HOMO energies   380  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  408  
Internal Coordinates bond lengths bond angles  408 
Products of moments of inertia moments of inertia  400 
Rotational Constants rotational constants  408 
Point Group  417 
Vibrations Vibrational Frequencies vibrations  404 
Vibrational Intensities  381 
Zero-point energies  404 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   244  
Dipole dipole  344 
Quadrupole quadrupole  281 
Polarizability polarizability  295 
Other results Spin   0  
Number of basis functions   28  
Conformations   1