Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

192 

Energy 298.15K 

163 

Atomization Enthalpy 298.15K 
x  159  x 
Atomization Enthalpy 0K 
 164  
Entropy (298.15K) 
 162  
Entropy at any temperature 

162 

Integrated Heat Capacity 
 162  
Heat Capacity (Cp) 
x  162  x 
Nuclear Repulsion Energy 

185 

HOMOLUMO Energies 

179 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 168 

Internal Coordinates 
 168  
Products of moments of inertia 
 175  
Rotational Constants 
 180  
Point Group 
 181  
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 

150 

Dipole 
 154  
Quadrupole 
 149  
Polarizability 
 133  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
