Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

192 

Energy 298.15K 

172 

Atomization Enthalpy 298.15K 
x  167  x 
Atomization Enthalpy 0K 
x  166  x 
Entropy (298.15K) 
 160  
Entropy at any temperature 

160 

Integrated Heat Capacity 
 159  
Heat Capacity (Cp) 
x  159  x 
Nuclear Repulsion Energy 

180 

HOMOLUMO Energies 

174 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 155 

Internal Coordinates 
 155  
Products of moments of inertia 
 172  
Rotational Constants 
 177  
Point Group 
 178  
Vibrations 
Vibrational Frequencies 
 175  
Vibrational Intensities 
 174  
Zeropoint energies 
 175  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

155 

Dipole 
 155  
Quadrupole 
 148  
Polarizability 
 136  
Other results 
Spin 

0 

Number of basis functions 

5 

Diagnostics 

3 

Conformations 

1 
