Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

196 

Energy 298.15K 

167 

Atomization Enthalpy 298.15K 
x  162  x 
Atomization Enthalpy 0K 
 166  
Entropy (298.15K) 
 167  
Entropy at any temperature 

167 

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

186 

HOMOLUMO Energies 

182 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 169 

Internal Coordinates 
x  169  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 
