Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

270 

Energy 298.15K 

236 

Atomization Enthalpy 298.15K 
x  236  x 
Atomization Enthalpy 0K 
x  240  x 
Entropy (298.15K) 
x  207  x 
Entropy at any temperature 

207 

Integrated Heat Capacity 
x  207  x 
Heat Capacity (Cp) 
x  207  x 
Nuclear Repulsion Energy 

234 

HOMOLUMO Energies 

205 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  190 

Internal Coordinates 
 190  
Products of moments of inertia 
x  224  x 
Rotational Constants 
x  227  x 
Point Group 
 238  
Vibrations 
Vibrational Frequencies 
x  228  x 
Vibrational Intensities 
 210  
Zeropoint energies 
x  228  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

149 

Dipole 
 144  
Quadrupole 
 186  
Polarizability 
 127  
Other results 
Spin 

214 

Number of basis functions 

5 

Diagnostics 

5 

Conformations 

1 
