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

All data (experiment and calculated) in the CCCBDB for CH2CCH2 (allene)

Other names
1,2-Propadiene; Allene; Dimethylenemethane; Propa-1,2-diene; Propadiene; Propadiene, inhibited; sym-Allylene; UN 2200;
INChI
InChI=1/C3H4/c1-3-2/h1-2H2

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 x    
Energy 0K   299  
Energy 298.15K   267  
Atomization Enthalpy 298.15K x258x
Atomization Enthalpy 0K x261x
Entropy (298.15K) entropy x223x
Entropy at any temperature   223  
Integrated Heat Capacity integrated heat capacity  223 
Heat Capacity (Cp) Heat capacity x223x
Nuclear Repulsion Energy   254  
HOMO-LUMO Energies HOMO energies   250  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x213  
Internal Coordinates bond lengths bond angles x213x
Products of moments of inertia moments of inertia x231x
Rotational Constants rotational constants x235x
Point Group  236 
Vibrations Vibrational Frequencies vibrations x232x
Vibrational Intensities  216 
Zero-point energies x232x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   183  
Dipole dipole x174x
Quadrupole quadrupole x168x
Polarizability polarizability x154x
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1