Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

312 

Energy 298.15K 

283 

Atomization Enthalpy 298.15K 
x  268  x 
Atomization Enthalpy 0K 
x  278  x 
Entropy (298.15K) 
x  243  x 
Entropy at any temperature 

243 

Integrated Heat Capacity 
x  243  x 
Heat Capacity (Cp) 
x  243  x 
Nuclear Repulsion Energy 

262 

HOMOLUMO Energies 

251 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  219 

Internal Coordinates 
x  219  x 
Products of moments of inertia 
x  237  x 
Rotational Constants 
x  241  x 
Point Group 
 244  
Vibrations 
Vibrational Frequencies 
x  241  x 
Vibrational Intensities 
 223  
Zeropoint energies 
x  241  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

193 

Dipole 
 180  
Quadrupole 
 176  
Polarizability 
 152  
Other results 
Spin 

194 

Number of basis functions 

5 

Diagnostics 

6 

Conformations 

1 
