Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

55 

Energy 298.15K 

57 

Atomization Enthalpy 298.15K 
x  0  x 
Atomization Enthalpy 0K 
x  0  x 
Entropy (298.15K) 
x  57  x 
Entropy at any temperature 

57 

Integrated Heat Capacity 
x  57  x 
Heat Capacity (Cp) 
x  57  x 
Nuclear Repulsion Energy 

57 

HOMOLUMO Energies 

57 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  57 

Internal Coordinates 
x  57  x 
Products of moments of inertia 
x  55  x 
Rotational Constants 
x  57  x 
Point Group 
 58  
Vibrations 
Vibrational Frequencies 
x  57  x 
Vibrational Intensities 
 54  
Zeropoint energies 
x  57  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

0 

Dipole 
 0  
Quadrupole 
 27  
Polarizability 
 27  
Other results 
Spin 

0 

Number of basis functions 

0 

Diagnostics 

0 

Conformations 

1 
