Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

206 

Energy 298.15K 

173 

Atomization Enthalpy 298.15K 
x  169  x 
Atomization Enthalpy 0K 
x  172  x 
Entropy (298.15K) 
x  168  x 
Entropy at any temperature 

168 

Integrated Heat Capacity 
x  168  x 
Heat Capacity (Cp) 
x  168  x 
Nuclear Repulsion Energy 

189 

HOMOLUMO Energies 

176 

Barriers to Internal Rotation 
x  10  x 
Geometries 
Cartesians 
x  171 

Internal Coordinates 
x  171  x 
Products of moments of inertia 
 180  
Rotational Constants 
 183  
Point Group 
 187  
Vibrations 
Vibrational Frequencies 
x  181  x 
Vibrational Intensities 
 181  
Zeropoint energies 
 181  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

151 

Dipole 
x  155  x 
Quadrupole 
 150  
Polarizability 
 137  
Other results 
Spin 

0 

Number of basis functions 

5 

Diagnostics 

4 

Conformations 

2 
x 