Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

205 

Energy 298.15K 

180 

Atomization Enthalpy 298.15K 
x  161  x 
Atomization Enthalpy 0K 
 164  
Entropy (298.15K) 
x  174  x 
Entropy at any temperature 

174 

Integrated Heat Capacity 
 174  
Heat Capacity (Cp) 
 174  
Nuclear Repulsion Energy 

201 

HOMOLUMO Energies 

201 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  201 

Internal Coordinates 
x  201  x 
Products of moments of inertia 
x  195  x 
Rotational Constants 
x  202  x 
Point Group 
 202  
Vibrations 
Vibrational Frequencies 
 197  
Vibrational Intensities 
 195  
Zeropoint energies 
 197  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

126 

Dipole 
x  191  x 
Quadrupole 
x  120  x 
Polarizability 
 124  
Other results 
Spin 

0 

Number of basis functions 

4 

Diagnostics 

4 

Conformations 

1 
