return to home page

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

All data (experiment and calculated) in the CCCBDB for BeH2+ (Beryllium dihydride cation)

INChI
InChI=1S/Be.2H/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   730  
Energy 298.15K   16  
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   734  
HOMO-LUMO Energies HOMO energies   629  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  731  
Internal Coordinates bond lengths bond angles  731 
Products of moments of inertia moments of inertia  712 
Rotational Constants rotational constants  726 
Point Group  736 
Vibrations Vibrational Frequencies vibrations  726 
Vibrational Intensities  639 
Zero-point energies  726 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   426  
Dipole dipole  562 
Quadrupole quadrupole  506 
Polarizability polarizability  396 
Other results Spin   734  
Number of basis functions   60  
Diagnostics   0  
Conformations   2 x