Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

247 

Energy 298.15K 

218 

Atomization Enthalpy 298.15K 
x  206  x 
Atomization Enthalpy 0K 
 206  
Entropy (298.15K) 
 198  
Entropy at any temperature 

198 

Integrated Heat Capacity 
 198  
Heat Capacity (Cp) 
 198  
Nuclear Repulsion Energy 

225 

HOMOLUMO Energies 

221 

Barriers to Internal Rotation 
x  12  x 
Geometries 
Cartesians 
 201 

Internal Coordinates 
 201  
Products of moments of inertia 
x  213  x 
Rotational Constants 
x  220  x 
Point Group 
 227  
Vibrations 
Vibrational Frequencies 
x  218  x 
Vibrational Intensities 
 217  
Zeropoint energies 
x  218  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

161 

Dipole 
x  165  x 
Quadrupole 
 159  
Polarizability 
 170  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

2 
x 