Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

228 

Energy 298.15K 

198 

Atomization Enthalpy 298.15K 
x  180  x 
Atomization Enthalpy 0K 
x  181  x 
Entropy (298.15K) 
x  181  x 
Entropy at any temperature 

181 

Integrated Heat Capacity 
x  181  x 
Heat Capacity (Cp) 
x  181  x 
Nuclear Repulsion Energy 

223 

HOMOLUMO Energies 

224 

Barriers to Internal Rotation 
 25  
Geometries 
Cartesians 
 212 

Internal Coordinates 
 212  
Products of moments of inertia 
x  215  x 
Rotational Constants 
x  223  x 
Point Group 
 224  
Vibrations 
Vibrational Frequencies 
 222  
Vibrational Intensities 
 218  
Zeropoint energies 
 222  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

139 

Dipole 
x  144  x 
Quadrupole 
 142  
Polarizability 
 140  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
