Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

715 

Energy 298.15K 

309 

Atomization Enthalpy 298.15K 
x  288  x 
Atomization Enthalpy 0K 
x  290  x 
Entropy (298.15K) 
x  259  x 
Entropy at any temperature 

259 

Integrated Heat Capacity 
x  259  x 
Heat Capacity (Cp) 
x  259  x 
Nuclear Repulsion Energy 

652 

HOMOLUMO Energies 

573 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  583 

Internal Coordinates 
x  583  x 
Products of moments of inertia 
x  614  x 
Rotational Constants 
x  625  x 
Point Group 
 672  
Vibrations 
Vibrational Frequencies 
x  625  x 
Vibrational Intensities 
x  536  x 
Zeropoint energies 
x  625  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

384 

Dipole 
x  449  x 
Quadrupole 
 403  
Polarizability 
 358  
Other results 
Spin 

5 

Number of basis functions 

35 

Diagnostics 

6 

Conformations 

1 
