Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

268 

Energy 298.15K 

237 

Atomization Enthalpy 298.15K 
x  231  x 
Atomization Enthalpy 0K 
x  245  x 
Entropy (298.15K) 
x  203  x 
Entropy at any temperature 

203 

Integrated Heat Capacity 
x  203  x 
Heat Capacity (Cp) 
x  203  x 
Nuclear Repulsion Energy 

233 

HOMOLUMO Energies 

91 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  183 

Internal Coordinates 
x  183  x 
Products of moments of inertia 
 194  
Rotational Constants 
x  199  x 
Point Group 
 211  
Vibrations 
Vibrational Frequencies 
x  196  x 
Vibrational Intensities 
 195  
Zeropoint energies 
x  196  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

179 

Dipole 
 159  
Quadrupole 
 161  
Polarizability 
 144  
Other results 
Spin 

168 

Number of basis functions 

27 

Diagnostics 

6 

Conformations 

1 
