Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

198 

Energy 298.15K 

171 

Atomization Enthalpy 298.15K 
x  162  x 
Atomization Enthalpy 0K 
 164  
Entropy (298.15K) 
 157  
Entropy at any temperature 

157 

Integrated Heat Capacity 
 157  
Heat Capacity (Cp) 
x  157  x 
Nuclear Repulsion Energy 

200 

HOMOLUMO Energies 

194 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  184 

Internal Coordinates 
x  184  x 
Products of moments of inertia 
x  196  x 
Rotational Constants 
x  202  x 
Point Group 
 202  
Vibrations 
Vibrational Frequencies 
 188  
Vibrational Intensities 
 188  
Zeropoint energies 
 188  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

136 

Dipole 
x  136  x 
Quadrupole 
 131  
Polarizability 
 136  
Other results 
Spin 

0 

Number of basis functions 

5 

Diagnostics 

3 

Conformations 

1 
