Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

235 

Energy 298.15K 

2 

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 

233 

HOMOLUMO Energies 

232 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 220 

Internal Coordinates 
 220  
Products of moments of inertia 
 214  
Rotational Constants 
 218  
Point Group 
 235  
Vibrations 
Vibrational Frequencies 
x  218  x 
Vibrational Intensities 
 209  
Zeropoint energies 
 218  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

140 

Dipole 
x  190  x 
Quadrupole 
 168  
Polarizability 
 130  
Other results 
Spin 

0 

Number of basis functions 

21 

Diagnostics 

0 

Conformations 

1 
