Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

223 

Energy 298.15K 

197 

Atomization Enthalpy 298.15K 
x  191  x 
Atomization Enthalpy 0K 
x  192  x 
Entropy (298.15K) 
x  182  x 
Entropy at any temperature 

182 

Integrated Heat Capacity 
x  182  x 
Heat Capacity (Cp) 
x  182  x 
Nuclear Repulsion Energy 

197 

HOMOLUMO Energies 

191 

Barriers to Internal Rotation 
 12  
Geometries 
Cartesians 
 179 

Internal Coordinates 
 179  
Products of moments of inertia 
x  184  x 
Rotational Constants 
x  189  x 
Point Group 
 188  
Vibrations 
Vibrational Frequencies 
 186  
Vibrational Intensities 
 185  
Zeropoint energies 
 186  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

155 

Dipole 
 156  
Quadrupole 
 149  
Polarizability 
 136  
Other results 
Spin 

0 

Number of basis functions 

5 

Diagnostics 

5 

Conformations 

1 
