Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

245 

Energy 298.15K 

212 

Atomization Enthalpy 298.15K 
x  205  x 
Atomization Enthalpy 0K 
x  209  x 
Entropy (298.15K) 
x  194  x 
Entropy at any temperature 

194 

Integrated Heat Capacity 
x  194  x 
Heat Capacity (Cp) 
x  194  x 
Nuclear Repulsion Energy 

210 

HOMOLUMO Energies 

202 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  191 

Internal Coordinates 
x  191  x 
Products of moments of inertia 
 197  
Rotational Constants 
x  202  x 
Point Group 
 203  
Vibrations 
Vibrational Frequencies 
x  200  x 
Vibrational Intensities 
 196  
Zeropoint energies 
x  200  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

158 

Dipole 
x  161  x 
Quadrupole 
 153  
Polarizability 
 139  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

5 

Conformations 

1 
