Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

262 

Energy 298.15K 

11 

Atomization Enthalpy 298.15K 
 5  
Atomization Enthalpy 0K 
 234  
Entropy (298.15K) 
x  0  x 
Entropy at any temperature 

0 

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

257 

HOMOLUMO Energies 

256 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 256 

Internal Coordinates 
 256  
Products of moments of inertia 
 246  
Rotational Constants 
 254  
Point Group 
 258  
Vibrations 
Vibrational Frequencies 
 269  
Vibrational Intensities 
 234  
Zeropoint energies 
 269  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

127 

Dipole 
 139  
Quadrupole 
 137  
Polarizability 
 127  
Other results 
Spin 

245 

Number of basis functions 

7 

Diagnostics 

0 

Conformations 

1 
