Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

241 

Energy 298.15K 

214 

Atomization Enthalpy 298.15K 
x  198  x 
Atomization Enthalpy 0K 
 198  
Entropy (298.15K) 
 196  
Entropy at any temperature 

196 

Integrated Heat Capacity 
 196  
Heat Capacity (Cp) 
x  196  x 
Nuclear Repulsion Energy 

231 

HOMOLUMO Energies 

227 

Barriers to Internal Rotation 
 13  
Geometries 
Cartesians 
 207 

Internal Coordinates 
 207  
Products of moments of inertia 
x  218  x 
Rotational Constants 
x  224  x 
Point Group 
 232  
Vibrations 
Vibrational Frequencies 
x  222  x 
Vibrational Intensities 
 218  
Zeropoint energies 
x  222  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

1 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

162 

Dipole 
 164  
Quadrupole 
 159  
Polarizability 
 166  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
