Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

219 

Energy 298.15K 

188 

Atomization Enthalpy 298.15K 
x  181  x 
Atomization Enthalpy 0K 
 186  
Entropy (298.15K) 
 171  
Entropy at any temperature 

171 

Integrated Heat Capacity 
 171  
Heat Capacity (Cp) 
x  171  x 
Nuclear Repulsion Energy 

201 

HOMOLUMO Energies 

193 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  172 

Internal Coordinates 
x  172  x 
Products of moments of inertia 
 190  
Rotational Constants 
 195  
Point Group 
 195  
Vibrations 
Vibrational Frequencies 
x  195  x 
Vibrational Intensities 
 194  
Zeropoint energies 
x  195  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

161 

Dipole 
x  165  x 
Quadrupole 
 160  
Polarizability 
 141  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

3 

Conformations 

1 
