Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

821 

Energy 298.15K 

217 

Atomization Enthalpy 298.15K 
x  201  x 
Atomization Enthalpy 0K 
x  206  x 
Entropy (298.15K) 
x  183  x 
Entropy at any temperature 

183 

Integrated Heat Capacity 
x  183  x 
Heat Capacity (Cp) 
x  183  x 
Nuclear Repulsion Energy 

786 

HOMOLUMO Energies 

752 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  742 

Internal Coordinates 
x  742  x 
Products of moments of inertia 
x  753  x 
Rotational Constants 
x  755  x 
Point Group 
 791  
Vibrations 
Vibrational Frequencies 
x  768  x 
Vibrational Intensities 
 748  
Zeropoint energies 
x  768  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

393 

Dipole 
x  461  x 
Quadrupole 
 412  
Polarizability 
 382  
Other results 
Spin 

5 

Number of basis functions 

11 

Diagnostics 

5 

Conformations 

1 
