Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

843 

Energy 298.15K 

275 

Atomization Enthalpy 298.15K 
x  267  x 
Atomization Enthalpy 0K 
x  270  x 
Entropy (298.15K) 
x  231  x 
Entropy at any temperature 

231 

Integrated Heat Capacity 
x  231  x 
Heat Capacity (Cp) 
x  231  x 
Nuclear Repulsion Energy 

798 

HOMOLUMO Energies 

768 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  753 

Internal Coordinates 
x  753  x 
Products of moments of inertia 
x  771  x 
Rotational Constants 
x  776  x 
Point Group 
 779  
Vibrations 
Vibrational Frequencies 
x  777  x 
Vibrational Intensities 
 609  
Zeropoint energies 
x  777  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

395 

Dipole 
x  442  x 
Quadrupole 
x  399  x 
Polarizability 
x  365  x 
Other results 
Spin 

3 

Number of basis functions 

37 

Diagnostics 

6 

Conformations 

1 
