Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 
x 


Energy 0K 

270 

Energy 298.15K 

236 

Atomization Enthalpy 298.15K 
 231  
Atomization Enthalpy 0K 
x  237  x 
Entropy (298.15K) 
 219  
Entropy at any temperature 

219 

Integrated Heat Capacity 
 219  
Heat Capacity (Cp) 
 219  
Nuclear Repulsion Energy 

232 

HOMOLUMO Energies 

224 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  204 

Internal Coordinates 
x  204  x 
Products of moments of inertia 
 210  
Rotational Constants 
 215  
Point Group 
 217  
Vibrations 
Vibrational Frequencies 
x  211  x 
Vibrational Intensities 
 200  
Zeropoint energies 
x  211  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

171 

Dipole 
 164  
Quadrupole 
 156  
Polarizability 
 149  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

6 

Conformations 

1 
