Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

193 

Energy 298.15K 

164 

Atomization Enthalpy 298.15K 
x  161  x 
Atomization Enthalpy 0K 
 165  
Entropy (298.15K) 
 163  
Entropy at any temperature 

163 

Integrated Heat Capacity 
 163  
Heat Capacity (Cp) 
x  163  x 
Nuclear Repulsion Energy 

184 

HOMOLUMO Energies 

175 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 165 

Internal Coordinates 
 165  
Products of moments of inertia 
 177  
Rotational Constants 
 181  
Point Group 
 181  
Vibrations 
Vibrational Frequencies 
x  176  x 
Vibrational Intensities 
 175  
Zeropoint energies 
 176  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

147 

Dipole 
 149  
Quadrupole 
 141  
Polarizability 
 126  
Other results 
Spin 

0 

Number of basis functions 

4 

Diagnostics 

4 

Conformations 

2 
x 