Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

350 

Energy 298.15K 

12 

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) 
x  0  x 
Nuclear Repulsion Energy 

351 

HOMOLUMO Energies 

348 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 348 

Internal Coordinates 
 348  
Products of moments of inertia 
 333  
Rotational Constants 
 343  
Point Group 
 352  
Vibrations 
Vibrational Frequencies 
x  341  x 
Vibrational Intensities 
 313  
Zeropoint energies 
 341  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

202 

Dipole 
 268  
Quadrupole 
 236  
Polarizability 
 200  
Other results 
Spin 

0 

Number of basis functions 

33 

Diagnostics 

0 

Conformations 

2 
x 