Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

408 

Energy 298.15K 

21 

Atomization Enthalpy 298.15K 
x  16  x 
Atomization Enthalpy 0K 
 347  
Entropy (298.15K) 
 0  
Entropy at any temperature 

0 

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

406 

HOMOLUMO Energies 

405 

Barriers to Internal Rotation 
 13  
Geometries 
Cartesians 
 405 

Internal Coordinates 
 405  
Products of moments of inertia 
 387  
Rotational Constants 
 403  
Point Group 
 408  
Vibrations 
Vibrational Frequencies 
 421  
Vibrational Intensities 
 421  
Zeropoint energies 
 421  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

257 

Dipole 
x  260  x 
Quadrupole 
 255  
Polarizability 
 258  
Other results 
Spin 

0 

Number of basis functions 

5 

Diagnostics 

0 

Conformations 

2 
x 