Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

218 

Energy 298.15K 

190 

Atomization Enthalpy 298.15K 
x  184  x 
Atomization Enthalpy 0K 
x  189  x 
Entropy (298.15K) 
x  173  x 
Entropy at any temperature 

173 

Integrated Heat Capacity 
x  173  x 
Heat Capacity (Cp) 
x  173  x 
Nuclear Repulsion Energy 

195 

HOMOLUMO Energies 

189 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 168 

Internal Coordinates 
 168  
Products of moments of inertia 
 184  
Rotational Constants 
 189  
Point Group 
 189  
Vibrations 
Vibrational Frequencies 
 189  
Vibrational Intensities 
 188  
Zeropoint energies 
 189  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

157 

Dipole 
x  162  x 
Quadrupole 
 157  
Polarizability 
 137  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
