Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

209 

Energy 298.15K 

187 

Atomization Enthalpy 298.15K 
x  181  x 
Atomization Enthalpy 0K 
x  186  x 
Entropy (298.15K) 
x  183  x 
Entropy at any temperature 

183 

Integrated Heat Capacity 
x  183  x 
Heat Capacity (Cp) 
x  182  x 
Nuclear Repulsion Energy 

188 

HOMOLUMO Energies 

180 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  171 

Internal Coordinates 
x  171  x 
Products of moments of inertia 
 179  
Rotational Constants 
 184  
Point Group 
 185  
Vibrations 
Vibrational Frequencies 
x  184  x 
Vibrational Intensities 
 182  
Zeropoint energies 
x  184  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

150 

Dipole 
x  151  x 
Quadrupole 
 144  
Polarizability 
 133  
Other results 
Spin 

0 

Number of basis functions 

4 

Diagnostics 

4 

Conformations 

1 
