Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

183 

Energy 298.15K 

154 

Atomization Enthalpy 298.15K 
x  149  x 
Atomization Enthalpy 0K 
 152  
Entropy (298.15K) 
 149  
Entropy at any temperature 

149 

Integrated Heat Capacity 
 149  
Heat Capacity (Cp) 
 149  
Nuclear Repulsion Energy 

175 

HOMOLUMO Energies 

167 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 156 

Internal Coordinates 
 156  
Products of moments of inertia 
 165  
Rotational Constants 
 169  
Point Group 
 173  
Vibrations 
Vibrational Frequencies 
 165  
Vibrational Intensities 
 165  
Zeropoint energies 
 165  
Vibrational scaling factors 

Anharmonic frequencies and constants 

1 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

143 

Dipole 
x  149  x 
Quadrupole 
 144  
Polarizability 
 130  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

3 

Conformations 

1 
