Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

196 

Energy 298.15K 

169 

Atomization Enthalpy 298.15K 
x  163  x 
Atomization Enthalpy 0K 
 163  
Entropy (298.15K) 
 158  
Entropy at any temperature 

158 

Integrated Heat Capacity 
 158  
Heat Capacity (Cp) 
 158  
Nuclear Repulsion Energy 

190 

HOMOLUMO Energies 

183 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 162 

Internal Coordinates 
 0  
Products of moments of inertia 
 182  
Rotational Constants 
 187  
Point Group 
 187  
Vibrations 
Vibrational Frequencies 
x  184  x 
Vibrational Intensities 
 183  
Zeropoint energies 
 184  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

157 

Dipole 
 160  
Quadrupole 
 155  
Polarizability 
 141  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

3 

Conformations 

1 
