Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

266 

Energy 298.15K 

235 

Atomization Enthalpy 298.15K 
x  225  x 
Atomization Enthalpy 0K 
 225  
Entropy (298.15K) 
 196  
Entropy at any temperature 

196 

Integrated Heat Capacity 
 196  
Heat Capacity (Cp) 
 196  
Nuclear Repulsion Energy 

226 

HOMOLUMO Energies 

216 

Barriers to Internal Rotation 
 27  
Geometries 
Cartesians 
 195 

Internal Coordinates 
x  195  x 
Products of moments of inertia 
 212  
Rotational Constants 
 216  
Point Group 
 216  
Vibrations 
Vibrational Frequencies 
x  211  x 
Vibrational Intensities 
 210  
Zeropoint energies 
 211  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

168 

Dipole 
x  170  x 
Quadrupole 
 163  
Polarizability 
 143  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

5 

Conformations 

1 
