Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

200 

Energy 298.15K 

176 

Atomization Enthalpy 298.15K 
x  172  x 
Atomization Enthalpy 0K 
 172  
Entropy (298.15K) 
 161  
Entropy at any temperature 

161 

Integrated Heat Capacity 
 161  
Heat Capacity (Cp) 
 161  
Nuclear Repulsion Energy 

182 

HOMOLUMO Energies 

177 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 158 

Internal Coordinates 
 158  
Products of moments of inertia 
 174  
Rotational Constants 
 179  
Point Group 
 179  
Vibrations 
Vibrational Frequencies 
 176  
Vibrational Intensities 
 175  
Zeropoint energies 
 176  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

155 

Dipole 
 157  
Quadrupole 
 152  
Polarizability 
 137  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

3 

Conformations 

1 
