Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

234 

Energy 298.15K 

201 

Atomization Enthalpy 298.15K 
x  196  x 
Atomization Enthalpy 0K 
x  204  x 
Entropy (298.15K) 
 177  
Entropy at any temperature 

177 

Integrated Heat Capacity 
 177  
Heat Capacity (Cp) 
x  177  x 
Nuclear Repulsion Energy 

215 

HOMOLUMO Energies 

163 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 185 

Internal Coordinates 
 185  
Products of moments of inertia 
 191  
Rotational Constants 
 196  
Point Group 
 205  
Vibrations 
Vibrational Frequencies 
 193  
Vibrational Intensities 
 191  
Zeropoint energies 
 193  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

167 

Dipole 
 156  
Quadrupole 
 162  
Polarizability 
 138  
Other results 
Spin 

157 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
