Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

185 

Energy 298.15K 

164 

Atomization Enthalpy 298.15K 
x  159  x 
Atomization Enthalpy 0K 
 159  
Entropy (298.15K) 
 152  
Entropy at any temperature 

152 

Integrated Heat Capacity 
 152  
Heat Capacity (Cp) 
 152  
Nuclear Repulsion Energy 

181 

HOMOLUMO Energies 

158 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 156 

Internal Coordinates 
 156  
Products of moments of inertia 
 169  
Rotational Constants 
 174  
Point Group 
 179  
Vibrations 
Vibrational Frequencies 
 174  
Vibrational Intensities 
 173  
Zeropoint energies 
 174  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

155 

Dipole 
 153  
Quadrupole 
 146  
Polarizability 
 135  
Other results 
Spin 

0 

Number of basis functions 

5 

Diagnostics 

3 

Conformations 

1 
