Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

252 

Energy 298.15K 

228 

Atomization Enthalpy 298.15K 
 207  
Atomization Enthalpy 0K 
 207  
Entropy (298.15K) 
 187  
Entropy at any temperature 

187 

Integrated Heat Capacity 
 187  
Heat Capacity (Cp) 
 187  
Nuclear Repulsion Energy 

227 

HOMOLUMO Energies 

224 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 212 

Internal Coordinates 
x  212  x 
Products of moments of inertia 
 218  
Rotational Constants 
 225  
Point Group 
 228  
Vibrations 
Vibrational Frequencies 
x  223  x 
Vibrational Intensities 
 220  
Zeropoint energies 
 223  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

139 

Dipole 
x  140  x 
Quadrupole 
 138  
Polarizability 
 140  
Other results 
Spin 

0 

Number of basis functions 

3 

Diagnostics 

5 

Conformations 

1 
