Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 
x 


Energy 0K 

258 

Energy 298.15K 

227 

Atomization Enthalpy 298.15K 
 222  
Atomization Enthalpy 0K 
x  227  x 
Entropy (298.15K) 
 213  
Entropy at any temperature 

213 

Integrated Heat Capacity 
 213  
Heat Capacity (Cp) 
x  213  x 
Nuclear Repulsion Energy 

225 

HOMOLUMO Energies 

215 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  202 

Internal Coordinates 
x  202  x 
Products of moments of inertia 
x  205  x 
Rotational Constants 
x  208  x 
Point Group 
 211  
Vibrations 
Vibrational Frequencies 
x  206  x 
Vibrational Intensities 
 197  
Zeropoint energies 
 206  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

163 

Dipole 
x  158  x 
Quadrupole 
 151  
Polarizability 
 143  
Other results 
Spin 

0 

Number of basis functions 

4 

Diagnostics 

6 

Conformations 

1 
