Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

196 

Energy 298.15K 

169 

Atomization Enthalpy 298.15K 
x  162  x 
Atomization Enthalpy 0K 
 166  
Entropy (298.15K) 
 166  
Entropy at any temperature 

166 

Integrated Heat Capacity 
 166  
Heat Capacity (Cp) 
 166  
Nuclear Repulsion Energy 

189 

HOMOLUMO Energies 

180 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 168 

Internal Coordinates 
x  0  x 
Products of moments of inertia 
 179  
Rotational Constants 
 184  
Point Group 
 184  
Vibrations 
Vibrational Frequencies 
x  183  x 
Vibrational Intensities 
 182  
Zeropoint energies 
x  183  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

150 

Dipole 
 153  
Quadrupole 
 148  
Polarizability 
 133  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
