Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

255 

Energy 298.15K 

227 

Atomization Enthalpy 298.15K 
x  220  x 
Atomization Enthalpy 0K 
x  221  x 
Entropy (298.15K) 
x  193  x 
Entropy at any temperature 

193 

Integrated Heat Capacity 
x  193  x 
Heat Capacity (Cp) 
x  193  x 
Nuclear Repulsion Energy 

214 

HOMOLUMO Energies 

209 

Barriers to Internal Rotation 
x  14  x 
Geometries 
Cartesians 
x  186 

Internal Coordinates 
x  186  x 
Products of moments of inertia 
x  201  x 
Rotational Constants 
x  206  x 
Point Group 
 205  
Vibrations 
Vibrational Frequencies 
x  203  x 
Vibrational Intensities 
 199  
Zeropoint energies 
x  203  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

167 

Dipole 
 166  
Quadrupole 
 160  
Polarizability 
 144  
Other results 
Spin 

9 

Number of basis functions 

6 

Diagnostics 

5 

Conformations 

1 
