Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

191 

Energy 298.15K 

164 

Atomization Enthalpy 298.15K 
x  159  x 
Atomization Enthalpy 0K 
 165  
Entropy (298.15K) 
 162  
Entropy at any temperature 

162 

Integrated Heat Capacity 
 162  
Heat Capacity (Cp) 
x  162  x 
Nuclear Repulsion Energy 

184 

HOMOLUMO Energies 

178 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 167 

Internal Coordinates 
 167  
Products of moments of inertia 
 174  
Rotational Constants 
 179  
Point Group 
 180  
Vibrations 
Vibrational Frequencies 
 178  
Vibrational Intensities 
 177  
Zeropoint energies 
 178  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

148 

Dipole 
 152  
Quadrupole 
 147  
Polarizability 
 133  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
