Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

257 

Energy 298.15K 

226 

Atomization Enthalpy 298.15K 
x  210  x 
Atomization Enthalpy 0K 
 211  
Entropy (298.15K) 
x  204  x 
Entropy at any temperature 

204 

Integrated Heat Capacity 
 204  
Heat Capacity (Cp) 
x  204  x 
Nuclear Repulsion Energy 

204 

HOMOLUMO Energies 

228 

Barriers to Internal Rotation 
 11  
Geometries 
Cartesians 
 209 

Internal Coordinates 
 209  
Products of moments of inertia 
 222  
Rotational Constants 
 227  
Point Group 
 230  
Vibrations 
Vibrational Frequencies 
x  227  x 
Vibrational Intensities 
 223  
Zeropoint energies 
x  227  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

161 

Dipole 
x  167  x 
Quadrupole 
 161  
Polarizability 
 142  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
