Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

498 

Energy 298.15K 

14 

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

0 

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

498 

HOMOLUMO Energies 

271 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 497 

Internal Coordinates 
 497  
Products of moments of inertia 
 474  
Rotational Constants 
 488  
Point Group 
 500  
Vibrations 
Vibrational Frequencies 
 486  
Vibrational Intensities 
 486  
Zeropoint energies 
 486  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

342 

Dipole 
x  450  x 
Quadrupole 
 400  
Polarizability 
 342  
Other results 
Spin 

0 

Number of basis functions 

28 

Diagnostics 

0 

Conformations 

2 
x 