Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

191 

Energy 298.15K 

167 

Atomization Enthalpy 298.15K 
x  161  x 
Atomization Enthalpy 0K 
 162  
Entropy (298.15K) 
 153  
Entropy at any temperature 

153 

Integrated Heat Capacity 
 153  
Heat Capacity (Cp) 
 153  
Nuclear Repulsion Energy 

185 

HOMOLUMO Energies 

179 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 160 

Internal Coordinates 
 0  
Products of moments of inertia 
 176  
Rotational Constants 
 181  
Point Group 
 182  
Vibrations 
Vibrational Frequencies 
 179  
Vibrational Intensities 
 178  
Zeropoint energies 
 179  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

155 

Dipole 
 157  
Quadrupole 
 152  
Polarizability 
 138  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

3 

Conformations 

1 
