Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

210 

Energy 298.15K 

182 

Atomization Enthalpy 298.15K 
x  175  x 
Atomization Enthalpy 0K 
 180  
Entropy (298.15K) 
 163  
Entropy at any temperature 

163 

Integrated Heat Capacity 
 163  
Heat Capacity (Cp) 
 163  
Nuclear Repulsion Energy 

192 

HOMOLUMO Energies 

188 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 167 

Internal Coordinates 
 167  
Products of moments of inertia 
x  179  x 
Rotational Constants 
x  184  x 
Point Group 
 186  
Vibrations 
Vibrational Frequencies 
 184  
Vibrational Intensities 
 183  
Zeropoint energies 
 184  
Vibrational scaling factors 

Anharmonic frequencies and constants 

1 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

157 

Dipole 
 160  
Quadrupole 
 155  
Polarizability 
 136  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
