Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

326 

Energy 298.15K 

9 

Atomization Enthalpy 298.15K 
 0  
Atomization Enthalpy 0K 
 0  
Entropy (298.15K) 
 0  
Entropy at any temperature 

0 

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

327 

HOMOLUMO Energies 

321 

Barriers to Internal Rotation 
 10  
Geometries 
Cartesians 
 321 

Internal Coordinates 
 321  
Products of moments of inertia 
x  313  x 
Rotational Constants 
x  320  x 
Point Group 
 328  
Vibrations 
Vibrational Frequencies 
x  319  x 
Vibrational Intensities 
 293  
Zeropoint energies 
 319  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

197 

Dipole 
x  261  x 
Quadrupole 
 230  
Polarizability 
 197  
Other results 
Spin 

0 

Number of basis functions 

28 

Diagnostics 

0 

Conformations 

1 
