Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

261 

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 

259 

HOMOLUMO Energies 

259 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 259 

Internal Coordinates 
 259  
Products of moments of inertia 
 248  
Rotational Constants 
 256  
Point Group 
 260  
Vibrations 
Vibrational Frequencies 
 255  
Vibrational Intensities 
 227  
Zeropoint energies 
 255  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

138 

Dipole 
 147  
Quadrupole 
 143  
Polarizability 
 133  
Other results 
Spin 

0 

Number of basis functions 

61 

Diagnostics 

0 

Conformations 

1 
