Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

226 

Energy 298.15K 

192 

Atomization Enthalpy 298.15K 
x  186  x 
Atomization Enthalpy 0K 
x  191  x 
Entropy (298.15K) 
x  175  x 
Entropy at any temperature 

175 

Integrated Heat Capacity 
x  175  x 
Heat Capacity (Cp) 
x  175  x 
Nuclear Repulsion Energy 

204 

HOMOLUMO Energies 

196 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  175 

Internal Coordinates 
x  175  x 
Products of moments of inertia 
x  193  x 
Rotational Constants 
x  198  x 
Point Group 
 198  
Vibrations 
Vibrational Frequencies 
x  198  x 
Vibrational Intensities 
 197  
Zeropoint energies 
x  198  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

161 

Dipole 
x  167  x 
Quadrupole 
x  106  x 
Polarizability 
 141  
Other results 
Spin 

9 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
