Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

206 

Energy 298.15K 

177 

Atomization Enthalpy 298.15K 
x  172  x 
Atomization Enthalpy 0K 
 177  
Entropy (298.15K) 
 163  
Entropy at any temperature 

163 

Integrated Heat Capacity 
 163  
Heat Capacity (Cp) 
 163  
Nuclear Repulsion Energy 

196 

HOMOLUMO Energies 

189 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 168 

Internal Coordinates 
x  168  x 
Products of moments of inertia 
x  185  x 
Rotational Constants 
x  190  x 
Point Group 
 190  
Vibrations 
Vibrational Frequencies 
 190  
Vibrational Intensities 
 189  
Zeropoint energies 
 190  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

158 

Dipole 
x  162  x 
Quadrupole 
 156  
Polarizability 
 138  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
