Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

294 

Energy 298.15K 

261 

Atomization Enthalpy 298.15K 
x  255  x 
Atomization Enthalpy 0K 
x  255  x 
Entropy (298.15K) 
x  222  x 
Entropy at any temperature 

222 

Integrated Heat Capacity 
x  222  x 
Heat Capacity (Cp) 
x  222  x 
Nuclear Repulsion Energy 

249 

HOMOLUMO Energies 

242 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  206 

Internal Coordinates 
x  206  x 
Products of moments of inertia 
x  223  x 
Rotational Constants 
x  228  x 
Point Group 
 229  
Vibrations 
Vibrational Frequencies 
x  227  x 
Vibrational Intensities 
x  215  x 
Zeropoint energies 
x  227  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

185 

Dipole 
x  178  x 
Quadrupole 
x  171  x 
Polarizability 
x  161  x 
Other results 
Spin 

0 

Number of basis functions 

7 

Diagnostics 

6 

Conformations 

1 
