Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

276 

Energy 298.15K 

11 

Atomization Enthalpy 298.15K 
x  8  x 
Atomization Enthalpy 0K 
 181  
Entropy (298.15K) 
x  0  x 
Entropy at any temperature 

0 

Integrated Heat Capacity 
 0  
Heat Capacity (Cp) 
 0  
Nuclear Repulsion Energy 

273 

HOMOLUMO Energies 

272 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 272 

Internal Coordinates 
 272  
Products of moments of inertia 
 263  
Rotational Constants 
 271  
Point Group 
 274  
Vibrations 
Vibrational Frequencies 
 270  
Vibrational Intensities 
 258  
Zeropoint energies 
 270  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

168 

Dipole 
x  171  x 
Quadrupole 
 169  
Polarizability 
 169  
Other results 
Spin 

0 

Number of basis functions 

7 

Diagnostics 

0 

Conformations 

1 
