Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

200 

Energy 298.15K 

179 

Atomization Enthalpy 298.15K 
 163  
Atomization Enthalpy 0K 
 163  
Entropy (298.15K) 
x  167  x 
Entropy at any temperature 

167 

Integrated Heat Capacity 
 167  
Heat Capacity (Cp) 
 167  
Nuclear Repulsion Energy 

199 

HOMOLUMO Energies 

200 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 191 

Internal Coordinates 
 191  
Products of moments of inertia 
 191  
Rotational Constants 
 198  
Point Group 
 200  
Vibrations 
Vibrational Frequencies 
 194  
Vibrational Intensities 
 194  
Zeropoint energies 
 194  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

133 

Dipole 
 132  
Quadrupole 
 130  
Polarizability 
 134  
Other results 
Spin 

0 

Number of basis functions 

4 

Diagnostics 

0 

Conformations 

1 
