Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

268 

Energy 298.15K 

9 

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

0 

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

269 

HOMOLUMO Energies 

256 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 256 

Internal Coordinates 
 256  
Products of moments of inertia 
x  245  x 
Rotational Constants 
x  252  x 
Point Group 
 271  
Vibrations 
Vibrational Frequencies 
 250  
Vibrational Intensities 
 250  
Zeropoint energies 
 250  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

177 

Dipole 
x  228  x 
Quadrupole 
 203  
Polarizability 
 177  
Other results 
Spin 

0 

Number of basis functions 

27 

Diagnostics 

0 

Conformations 

2 
x 