Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

201 

Energy 298.15K 

173 

Atomization Enthalpy 298.15K 
x  159  x 
Atomization Enthalpy 0K 
 162  
Entropy (298.15K) 
 159  
Entropy at any temperature 

159 

Integrated Heat Capacity 
 159  
Heat Capacity (Cp) 
 159  
Nuclear Repulsion Energy 

198 

HOMOLUMO Energies 

44 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 186 

Internal Coordinates 
 186  
Products of moments of inertia 
x  190  x 
Rotational Constants 
x  198  x 
Point Group 
 199  
Vibrations 
Vibrational Frequencies 
 192  
Vibrational Intensities 
 192  
Zeropoint energies 
 192  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

138 

Dipole 
 135  
Quadrupole 
 133  
Polarizability 
 134  
Other results 
Spin 

0 

Number of basis functions 

5 

Diagnostics 

4 

Conformations 

1 
