Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

279 

Energy 298.15K 

11 

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 

274 

HOMOLUMO Energies 

273 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 274 

Internal Coordinates 
 274  
Products of moments of inertia 
 265  
Rotational Constants 
 273  
Point Group 
 275  
Vibrations 
Vibrational Frequencies 
 272  
Vibrational Intensities 
 238  
Zeropoint energies 
 272  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

146 

Dipole 
 158  
Quadrupole 
 156  
Polarizability 
 144  
Other results 
Spin 

272 

Number of basis functions 

6 

Diagnostics 

1 

Conformations 

1 
