Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

225 

Energy 298.15K 

10 

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 

228 

HOMOLUMO Energies 

228 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 228 

Internal Coordinates 
 226  
Products of moments of inertia 
 214  
Rotational Constants 
 228  
Point Group 
 229  
Vibrations 
Vibrational Frequencies 
 225  
Vibrational Intensities 
 225  
Zeropoint energies 
 225  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

146 

Dipole 
 148  
Quadrupole 
 139  
Polarizability 
 148  
Other results 
Spin 

0 

Number of basis functions 

27 

Diagnostics 

0 

Conformations 

3 
x 