Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 
x 


Energy 0K 

217 

Energy 298.15K 

184 

Atomization Enthalpy 298.15K 
 177  
Atomization Enthalpy 0K 
x  189  x 
Entropy (298.15K) 
 174  
Entropy at any temperature 

174 

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

207 

HOMOLUMO Energies 

194 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 176 

Internal Coordinates 
 176  
Products of moments of inertia 
 189  
Rotational Constants 
 197  
Point Group 
 207  
Vibrations 
Vibrational Frequencies 
x  189  x 
Vibrational Intensities 
 187  
Zeropoint energies 
 189  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

158 

Dipole 
 151  
Quadrupole 
 146  
Polarizability 
 89  
Other results 
Spin 

201 

Number of basis functions 

34 

Diagnostics 

2 

Conformations 

1 
