Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

204 

Energy 298.15K 

174 

Atomization Enthalpy 298.15K 
x  169  x 
Atomization Enthalpy 0K 
 174  
Entropy (298.15K) 
 173  
Entropy at any temperature 

173 

Integrated Heat Capacity 
 173  
Heat Capacity (Cp) 
 173  
Nuclear Repulsion Energy 

186 

HOMOLUMO Energies 

181 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  168 

Internal Coordinates 
x  168  x 
Products of moments of inertia 
 176  
Rotational Constants 
 181  
Point Group 
 182  
Vibrations 
Vibrational Frequencies 
 180  
Vibrational Intensities 
 179  
Zeropoint energies 
 180  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

149 

Dipole 
x  156  x 
Quadrupole 
 149  
Polarizability 
 132  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
