Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

233 

Energy 298.15K 

204 

Atomization Enthalpy 298.15K 
x  185  x 
Atomization Enthalpy 0K 
 185  
Entropy (298.15K) 
 186  
Entropy at any temperature 

186 

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

215 

HOMOLUMO Energies 

217 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 216 

Internal Coordinates 
 216  
Products of moments of inertia 
 201  
Rotational Constants 
 208  
Point Group 
 217  
Vibrations 
Vibrational Frequencies 
 205  
Vibrational Intensities 
 200  
Zeropoint energies 
 205  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

134 

Dipole 
x  140  x 
Quadrupole 
 137  
Polarizability 
 134  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

5 

Conformations 

1 
