Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

337 

Energy 298.15K 

238 

Atomization Enthalpy 298.15K 
x  232  x 
Atomization Enthalpy 0K 
x  243  x 
Entropy (298.15K) 
x  221  x 
Entropy at any temperature 

221 

Integrated Heat Capacity 
x  221  x 
Heat Capacity (Cp) 
x  221  x 
Nuclear Repulsion Energy 

284 

HOMOLUMO Energies 

293 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  271 

Internal Coordinates 
x  271  x 
Products of moments of inertia 
x  278  x 
Rotational Constants 
x  283  x 
Point Group 
 285  
Vibrations 
Vibrational Frequencies 
x  282  x 
Vibrational Intensities 
x  257  x 
Zeropoint energies 
x  282  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

203 

Dipole 
x  199  x 
Quadrupole 
x  183  x 
Polarizability 
x  182  x 
Other results 
Spin 

0 

Number of basis functions 

7 

Diagnostics 

6 

Conformations 

1 
