Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

244 

Energy 298.15K 

212 

Atomization Enthalpy 298.15K 
x  208  x 
Atomization Enthalpy 0K 
 218  
Entropy (298.15K) 
x  184  x 
Entropy at any temperature 

184 

Integrated Heat Capacity 
x  184  x 
Heat Capacity (Cp) 
x  184  x 
Nuclear Repulsion Energy 

214 

HOMOLUMO Energies 

198 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 184 

Internal Coordinates 
 184  
Products of moments of inertia 
 196  
Rotational Constants 
 201  
Point Group 
 205  
Vibrations 
Vibrational Frequencies 
 197  
Vibrational Intensities 
 196  
Zeropoint energies 
 197  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

172 

Dipole 
 161  
Quadrupole 
 163  
Polarizability 
 138  
Other results 
Spin 

161 

Number of basis functions 

6 

Diagnostics 

5 

Conformations 

1 
