Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

844 

Energy 298.15K 

321 

Atomization Enthalpy 298.15K 
x  306  x 
Atomization Enthalpy 0K 
x  308  x 
Entropy (298.15K) 
x  273  x 
Entropy at any temperature 

273 

Integrated Heat Capacity 
x  273  x 
Heat Capacity (Cp) 
x  273  x 
Nuclear Repulsion Energy 

797 

HOMOLUMO Energies 

777 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  748 

Internal Coordinates 
x  748  x 
Products of moments of inertia 
x  766  x 
Rotational Constants 
x  771  x 
Point Group 
 777  
Vibrations 
Vibrational Frequencies 
x  773  x 
Vibrational Intensities 
 608  
Zeropoint energies 
x  773  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

393 

Dipole 
x  435  x 
Quadrupole 
x  392  x 
Polarizability 
 364  
Other results 
Spin 

24 

Number of basis functions 

6 

Diagnostics 

6 

Conformations 

1 
