Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

274 

Energy 298.15K 

247 

Atomization Enthalpy 298.15K 
x  239  x 
Atomization Enthalpy 0K 
x  239  x 
Entropy (298.15K) 
x  208  x 
Entropy at any temperature 

208 

Integrated Heat Capacity 
x  208  x 
Heat Capacity (Cp) 
 208  
Nuclear Repulsion Energy 

234 

HOMOLUMO Energies 

226 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  195 

Internal Coordinates 
x  195  x 
Products of moments of inertia 
x  208  x 
Rotational Constants 
x  213  x 
Point Group 
 213  
Vibrations 
Vibrational Frequencies 
x  211  x 
Vibrational Intensities 
 205  
Zeropoint energies 
x  211  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

179 

Dipole 
 169  
Quadrupole 
x  163  x 
Polarizability 
 147  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

5 

Conformations 

1 
