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

All data (experiment and calculated) in the CCCBDB for C10H16 (adamantane)

Other names
Tricyclo[3.3.1.1(3,7)]decane; adamantane;
INChI
InChI=1/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2

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      
Energy 0K   195  
Energy 298.15K   173  
Atomization Enthalpy 298.15K x165x
Atomization Enthalpy 0K  167 
Entropy (298.15K) entropy  160 
Entropy at any temperature   160  
Integrated Heat Capacity integrated heat capacity  160 
Heat Capacity (Cp) Heat capacity  160 
Nuclear Repulsion Energy   191  
HOMO-LUMO Energies HOMO energies   191  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  181  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  185 
Rotational Constants rotational constants  190 
Point Group  191 
Vibrations Vibrational Frequencies vibrations x186x
Vibrational Intensities  186 
Zero-point energies  186 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   142  
Dipole dipole  140 
Quadrupole quadrupole  137 
Polarizability polarizability  146 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   3  
Conformations   1