Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

216 

Energy 298.15K 

10 

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

0 

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

217 

HOMOLUMO Energies 

217 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 217 

Internal Coordinates 
 217  
Products of moments of inertia 
 209  
Rotational Constants 
 217  
Point Group 
 218  
Vibrations 
Vibrational Frequencies 
 216  
Vibrational Intensities 
 216  
Zeropoint energies 
 216  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

173 

Dipole 
 205  
Quadrupole 
 202  
Polarizability 
 173  
Other results 
Spin 

0 

Number of basis functions 

27 

Diagnostics 

0 

Conformations 

1 
