Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

186 

Energy 298.15K 

166 

Atomization Enthalpy 298.15K 
x  160  x 
Atomization Enthalpy 0K 
 160  
Entropy (298.15K) 
 153  
Entropy at any temperature 

153 

Integrated Heat Capacity 
 153  
Heat Capacity (Cp) 
 153  
Nuclear Repulsion Energy 

181 

HOMOLUMO Energies 

173 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 156 

Internal Coordinates 
 156  
Products of moments of inertia 
 171  
Rotational Constants 
 176  
Point Group 
 178  
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 

154 

Dipole 
 152  
Quadrupole 
 146  
Polarizability 
 134  
Other results 
Spin 

0 

Number of basis functions 

5 

Diagnostics 

3 

Conformations 

1 
