Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

197 

Energy 298.15K 

171 

Atomization Enthalpy 298.15K 
x  167  x 
Atomization Enthalpy 0K 
 171  
Entropy (298.15K) 
 163  
Entropy at any temperature 

163 

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

192 

HOMOLUMO Energies 

185 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 166 

Internal Coordinates 
 166  
Products of moments of inertia 
 181  
Rotational Constants 
 186  
Point Group 
 186  
Vibrations 
Vibrational Frequencies 
 186  
Vibrational Intensities 
 185  
Zeropoint energies 
 186  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

156 

Dipole 
 160  
Quadrupole 
 154  
Polarizability 
 138  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
