Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

228 

Energy 298.15K 

199 

Atomization Enthalpy 298.15K 
x  187  x 
Atomization Enthalpy 0K 
 187  
Entropy (298.15K) 
 183  
Entropy at any temperature 

183 

Integrated Heat Capacity 
 183  
Heat Capacity (Cp) 
 183  
Nuclear Repulsion Energy 

218 

HOMOLUMO Energies 

212 

Barriers to Internal Rotation 
x  13  x 
Geometries 
Cartesians 
 200 

Internal Coordinates 
x  200  x 
Products of moments of inertia 
x  214  x 
Rotational Constants 
x  218  x 
Point Group 
 219  
Vibrations 
Vibrational Frequencies 
 218  
Vibrational Intensities 
 216  
Zeropoint energies 
 218  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

176 

Dipole 
x  181  x 
Quadrupole 
 176  
Polarizability 
 96  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
