Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

633 

Energy 298.15K 

17 

Atomization Enthalpy 298.15K 
 6  
Atomization Enthalpy 0K 
 208  
Entropy (298.15K) 
 0  
Entropy at any temperature 

0 

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

626 

HOMOLUMO Energies 

626 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 610 

Internal Coordinates 
 610  
Products of moments of inertia 
 610  
Rotational Constants 
 625  
Point Group 
 627  
Vibrations 
Vibrational Frequencies 
 626  
Vibrational Intensities 
 553  
Zeropoint energies 
 626  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

352 

Dipole 
 430  
Quadrupole 
 400  
Polarizability 
 347  
Other results 
Spin 

10 

Number of basis functions 

35 

Diagnostics 

1 

Conformations 

1 
