Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

260 

Energy 298.15K 

227 

Atomization Enthalpy 298.15K 
 215  
Atomization Enthalpy 0K 
 220  
Entropy (298.15K) 
 190  
Entropy at any temperature 

190 

Integrated Heat Capacity 
 190  
Heat Capacity (Cp) 
x  190  x 
Nuclear Repulsion Energy 

221 

HOMOLUMO Energies 

214 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  199 

Internal Coordinates 
x  199  x 
Products of moments of inertia 
x  217  x 
Rotational Constants 
x  221  x 
Point Group 
 223  
Vibrations 
Vibrational Frequencies 
x  214  x 
Vibrational Intensities 
 211  
Zeropoint energies 
 214  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

181 

Dipole 
 183  
Quadrupole 
 178  
Polarizability 
 100  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

5 

Conformations 

1 
