Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

189 

Energy 298.15K 

6 

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

0 

Integrated Heat Capacity 
 0  
Heat Capacity (Cp) 
 0  
Nuclear Repulsion Energy 

190 

HOMOLUMO Energies 

190 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 190 

Internal Coordinates 
x  190  x 
Products of moments of inertia 
 180  
Rotational Constants 
 188  
Point Group 
 191  
Vibrations 
Vibrational Frequencies 
x  187  x 
Vibrational Intensities 
 187  
Zeropoint energies 
 187  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

129 

Dipole 
 175  
Quadrupole 
 157  
Polarizability 
 130  
Other results 
Spin 

0 

Number of basis functions 

29 

Diagnostics 

0 

Conformations 

2 
x 