Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

190 

Energy 298.15K 

173 

Atomization Enthalpy 298.15K 
x  168  x 
Atomization Enthalpy 0K 
 166  
Entropy (298.15K) 
 159  
Entropy at any temperature 

159 

Integrated Heat Capacity 
 159  
Heat Capacity (Cp) 
 159  
Nuclear Repulsion Energy 

178 

HOMOLUMO Energies 

173 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 154 

Internal Coordinates 
 154  
Products of moments of inertia 
 171  
Rotational Constants 
 176  
Point Group 
 176  
Vibrations 
Vibrational Frequencies 
 175  
Vibrational Intensities 
 174  
Zeropoint energies 
 175  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

154 

Dipole 
 154  
Quadrupole 
 147  
Polarizability 
 137  
Other results 
Spin 

0 

Number of basis functions 

4 

Diagnostics 

3 

Conformations 

1 
