Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

22 

Energy 298.15K 

2 

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

0 

Integrated Heat Capacity 
 0  
Heat Capacity (Cp) 
 0  
Nuclear Repulsion Energy 

23 

HOMOLUMO Energies 

23 

Barriers to Internal Rotation 
 11  
Geometries 
Cartesians 
 23 

Internal Coordinates 
 22  
Products of moments of inertia 
 21  
Rotational Constants 
 23  
Point Group 
 24  
Vibrations 
Vibrational Frequencies 
x  22  x 
Vibrational Intensities 
 22  
Zeropoint energies 
x  22  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

12 

Dipole 
x  16  x 
Quadrupole 
 14  
Polarizability 
 14  
Other results 
Spin 

0 

Number of basis functions 

3 

Diagnostics 

0 

Conformations 

1 
