return to home page

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

All data (experiment and calculated) in the CCCBDB for HOCHCCHOH (allenediol)

INChI
InChI=1S/C3H4O2/c4-2-1-3-5/h2-5H/t1-/m1/s1

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   306  
Energy 298.15K   9  
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   307  
HOMO-LUMO Energies HOMO energies   283  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  307  
Internal Coordinates bond lengths bond angles  307 
Products of moments of inertia moments of inertia  296 
Rotational Constants rotational constants  303 
Point Group  308 
Vibrations Vibrational Frequencies vibrations  303 
Vibrational Intensities  282 
Zero-point energies  303 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   194  
Dipole dipole  258 
Quadrupole quadrupole  230 
Polarizability polarizability  194 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   1