Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

261 

Energy 298.15K 

222 

Atomization Enthalpy 298.15K 
x  197  x 
Atomization Enthalpy 0K 
x  199  x 
Entropy (298.15K) 
 204  
Entropy at any temperature 

204 

Integrated Heat Capacity 
 204  
Heat Capacity (Cp) 
 204  
Nuclear Repulsion Energy 

256 

HOMOLUMO Energies 

252 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  241 

Internal Coordinates 
x  240  x 
Products of moments of inertia 
x  248  x 
Rotational Constants 
x  256  x 
Point Group 
 257  
Vibrations 
Vibrational Frequencies 
x  252  x 
Vibrational Intensities 
x  238  x 
Zeropoint energies 
x  252  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

144 

Dipole 
x  150  x 
Quadrupole 
 148  
Polarizability 
 146  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

6 

Conformations 

1 
