Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

244 

Energy 298.15K 

207 

Atomization Enthalpy 298.15K 
x  189  x 
Atomization Enthalpy 0K 
 194  
Entropy (298.15K) 
x  184  x 
Entropy at any temperature 

184 

Integrated Heat Capacity 
 184  
Heat Capacity (Cp) 
 184  
Nuclear Repulsion Energy 

221 

HOMOLUMO Energies 

222 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 222 

Internal Coordinates 
 222  
Products of moments of inertia 
 217  
Rotational Constants 
 224  
Point Group 
 223  
Vibrations 
Vibrational Frequencies 
 221  
Vibrational Intensities 
 217  
Zeropoint energies 
 221  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

139 

Dipole 
x  144  x 
Quadrupole 
 141  
Polarizability 
 140  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

5 

Conformations 

1 
