Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

201 

Energy 298.15K 

174 

Atomization Enthalpy 298.15K 
x  169  x 
Atomization Enthalpy 0K 
x  171  x 
Entropy (298.15K) 
x  170  x 
Entropy at any temperature 

170 

Integrated Heat Capacity 
x  170  x 
Heat Capacity (Cp) 
x  170  x 
Nuclear Repulsion Energy 

184 

HOMOLUMO Energies 

174 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  167 

Internal Coordinates 
x  167  x 
Products of moments of inertia 
 174  
Rotational Constants 
 179  
Point Group 
 180  
Vibrations 
Vibrational Frequencies 
x  178  x 
Vibrational Intensities 
 177  
Zeropoint energies 
x  178  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

150 

Dipole 
x  150  x 
Quadrupole 
 146  
Polarizability 
 136  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
