Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

204 

Energy 298.15K 

176 

Atomization Enthalpy 298.15K 
x  170  x 
Atomization Enthalpy 0K 
 174  
Entropy (298.15K) 
 167  
Entropy at any temperature 

167 

Integrated Heat Capacity 
 167  
Heat Capacity (Cp) 
 167  
Nuclear Repulsion Energy 

197 

HOMOLUMO Energies 

191 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 169 

Internal Coordinates 
x  0  x 
Products of moments of inertia 
 186  
Rotational Constants 
 191  
Point Group 
 191  
Vibrations 
Vibrational Frequencies 
x  191  x 
Vibrational Intensities 
 190  
Zeropoint energies 
x  191  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

160 

Dipole 
 162  
Quadrupole 
 156  
Polarizability 
 140  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
