Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

195 

Energy 298.15K 

169 

Atomization Enthalpy 298.15K 
x  165  x 
Atomization Enthalpy 0K 
 168  
Entropy (298.15K) 
 168  
Entropy at any temperature 

168 

Integrated Heat Capacity 
 168  
Heat Capacity (Cp) 
 168  
Nuclear Repulsion Energy 

184 

HOMOLUMO Energies 

179 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 166 

Internal Coordinates 
 166  
Products of moments of inertia 
 175  
Rotational Constants 
 180  
Point Group 
 180  
Vibrations 
Vibrational Frequencies 
 179  
Vibrational Intensities 
 178  
Zeropoint energies 
 179  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

149 

Dipole 
 152  
Quadrupole 
 147  
Polarizability 
 133  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
