Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

507 

Energy 298.15K 

250 

Atomization Enthalpy 298.15K 
x  240  x 
Atomization Enthalpy 0K 
x  430  x 
Entropy (298.15K) 
x  224  x 
Entropy at any temperature 

224 

Integrated Heat Capacity 
x  224  x 
Heat Capacity (Cp) 
x  224  x 
Nuclear Repulsion Energy 

465 

HOMOLUMO Energies 

453 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  443 

Internal Coordinates 
x  443  x 
Products of moments of inertia 
x  432  x 
Rotational Constants 
x  445  x 
Point Group 
 449  
Vibrations 
Vibrational Frequencies 
x  447  x 
Vibrational Intensities 
 417  
Zeropoint energies 
x  447  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
238 

Electrostatics 
Atom charges 

302 

Dipole 
 292  
Quadrupole 
 283  
Polarizability 
 279  
Other results 
Spin 

172 

Number of basis functions 

6 

Diagnostics 

6 

Conformations 

1 
