Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

220 

Energy 298.15K 

190 

Atomization Enthalpy 298.15K 
x  184  x 
Atomization Enthalpy 0K 
 189  
Entropy (298.15K) 
 174  
Entropy at any temperature 

174 

Integrated Heat Capacity 
 174  
Heat Capacity (Cp) 
 174  
Nuclear Repulsion Energy 

199 

HOMOLUMO Energies 

71 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 170 

Internal Coordinates 
x  170  x 
Products of moments of inertia 
 184  
Rotational Constants 
 189  
Point Group 
 194  
Vibrations 
Vibrational Frequencies 
 191  
Vibrational Intensities 
 190  
Zeropoint energies 
 191  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

161 

Dipole 
 163  
Quadrupole 
 158  
Polarizability 
 141  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
