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

All data (experiment and calculated) in the CCCBDB for SiO2 (silicon dioxide)

Other names
Amorphous silica gel; Silica; Silicic anhydride; Silicon dioxide; Silicon oxide; Silicon(IV) oxide;
INChI
InChI=1/O2Si/c1-3-2

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   256  
Energy 298.15K   230  
Atomization Enthalpy 298.15K x223x
Atomization Enthalpy 0K x228x
Entropy (298.15K) entropy x210x
Entropy at any temperature   210  
Integrated Heat Capacity integrated heat capacity x210x
Heat Capacity (Cp) Heat capacity x210x
Nuclear Repulsion Energy   217  
HOMO-LUMO Energies HOMO energies   210  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  192  
Internal Coordinates bond lengths bond angles  192 
Products of moments of inertia moments of inertia  196 
Rotational Constants rotational constants  200 
Point Group  203 
Vibrations Vibrational Frequencies vibrations  198 
Vibrational Intensities  191 
Zero-point energies  198 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   165  
Dipole dipole x156x
Quadrupole quadrupole  148 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   5  
Conformations   1