Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

187 

Energy 298.15K 

167 

Atomization Enthalpy 298.15K 
x  162  x 
Atomization Enthalpy 0K 
 161  
Entropy (298.15K) 
 156  
Entropy at any temperature 

156 

Integrated Heat Capacity 
 156  
Heat Capacity (Cp) 
 156  
Nuclear Repulsion Energy 

181 

HOMOLUMO Energies 

174 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 157 

Internal Coordinates 
 157  
Products of moments of inertia 
 172  
Rotational Constants 
 177  
Point Group 
 179  
Vibrations 
Vibrational Frequencies 
 176  
Vibrational Intensities 
 175  
Zeropoint energies 
 176  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

155 

Dipole 
 153  
Quadrupole 
 146  
Polarizability 
 136  
Other results 
Spin 

0 

Number of basis functions 

5 

Diagnostics 

3 

Conformations 

1 
