Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

228 

Energy 298.15K 

198 

Atomization Enthalpy 298.15K 
x  191  x 
Atomization Enthalpy 0K 
 193  
Entropy (298.15K) 
 186  
Entropy at any temperature 

186 

Integrated Heat Capacity 
 186  
Heat Capacity (Cp) 
 186  
Nuclear Repulsion Energy 

216 

HOMOLUMO Energies 

208 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 187 

Internal Coordinates 
x  187  x 
Products of moments of inertia 
x  201  x 
Rotational Constants 
x  206  x 
Point Group 
 208  
Vibrations 
Vibrational Frequencies 
 206  
Vibrational Intensities 
 205  
Zeropoint energies 
 206  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

159 

Dipole 
x  191  x 
Quadrupole 
x  186  x 
Polarizability 
 136  
Other results 
Spin 

0 

Number of basis functions 

7 

Diagnostics 

4 

Conformations 

1 
