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

All data (experiment and calculated) in the CCCBDB for C2H7+ (Ethane, protonated)

INChI

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   346  
Energy 298.15K   7  
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   344  
HOMO-LUMO Energies HOMO energies   324  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  324  
Internal Coordinates bond lengths bond angles  324 
Products of moments of inertia moments of inertia  317 
Rotational Constants rotational constants  322 
Point Group  345 
Vibrations Vibrational Frequencies vibrations  321 
Vibrational Intensities  299 
Zero-point energies  321 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   212  
Dipole dipole  292 
Quadrupole quadrupole  257 
Polarizability polarizability  209 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   0  
Conformations   2 x