Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

242 

Energy 298.15K 

214 

Atomization Enthalpy 298.15K 
x  208  x 
Atomization Enthalpy 0K 
x  209  x 
Entropy (298.15K) 
x  181  x 
Entropy at any temperature 

181 

Integrated Heat Capacity 
x  181  x 
Heat Capacity (Cp) 
x  181  x 
Nuclear Repulsion Energy 

208 

HOMOLUMO Energies 

204 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 179 

Internal Coordinates 
 179  
Products of moments of inertia 
x  193  x 
Rotational Constants 
x  198  x 
Point Group 
 199  
Vibrations 
Vibrational Frequencies 
 197  
Vibrational Intensities 
 196  
Zeropoint energies 
 197  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

163 

Dipole 
x  166  x 
Quadrupole 
 158  
Polarizability 
 140  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

5 

Conformations 

1 
