Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

195 

Energy 298.15K 

167 

Atomization Enthalpy 298.15K 
x  160  x 
Atomization Enthalpy 0K 
 163  
Entropy (298.15K) 
 156  
Entropy at any temperature 

156 

Integrated Heat Capacity 
 156  
Heat Capacity (Cp) 
x  156  x 
Nuclear Repulsion Energy 

190 

HOMOLUMO Energies 

180 

Barriers to Internal Rotation 
x  0  x 
Geometries 
Cartesians 
 169 

Internal Coordinates 
 168  
Products of moments of inertia 
x  185  x 
Rotational Constants 
x  190  x 
Point Group 
 191  
Vibrations 
Vibrational Frequencies 
x  185  x 
Vibrational Intensities 
 185  
Zeropoint energies 
x  185  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

145 

Dipole 
x  147  x 
Quadrupole 
 144  
Polarizability 
 90  
Other results 
Spin 

0 

Number of basis functions 

4 

Diagnostics 

3 

Conformations 

1 
