Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

323 

Energy 298.15K 

10 

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) 
x  0  x 
Nuclear Repulsion Energy 

324 

HOMOLUMO Energies 

324 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  323 

Internal Coordinates 
x  323  x 
Products of moments of inertia 
 311  
Rotational Constants 
x  319  x 
Point Group 
 325  
Vibrations 
Vibrational Frequencies 
 318  
Vibrational Intensities 
 292  
Zeropoint energies 
 318  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

197 

Dipole 
x  263  x 
Quadrupole 
 232  
Polarizability 
 197  
Other results 
Spin 

0 

Number of basis functions 

29 

Diagnostics 

0 

Conformations 

1 
