Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

277 

Energy 298.15K 

248 

Atomization Enthalpy 298.15K 
x  241  x 
Atomization Enthalpy 0K 
x  241  x 
Entropy (298.15K) 
x  208  x 
Entropy at any temperature 

208 

Integrated Heat Capacity 
x  208  x 
Heat Capacity (Cp) 
x  208  x 
Nuclear Repulsion Energy 

232 

HOMOLUMO Energies 

227 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  190 

Internal Coordinates 
x  190  x 
Products of moments of inertia 
x  207  x 
Rotational Constants 
x  212  x 
Point Group 
 213  
Vibrations 
Vibrational Frequencies 
x  211  x 
Vibrational Intensities 
 205  
Zeropoint energies 
x  211  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

178 

Dipole 
x  170  x 
Quadrupole 
x  163  x 
Polarizability 
 147  
Other results 
Spin 

9 

Number of basis functions 

59 

Diagnostics 

5 

Conformations 

1 
