Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

272 

Energy 298.15K 

243 

Atomization Enthalpy 298.15K 
x  233  x 
Atomization Enthalpy 0K 
 233  
Entropy (298.15K) 
x  206  x 
Entropy at any temperature 

206 

Integrated Heat Capacity 
x  206  x 
Heat Capacity (Cp) 
x  204  x 
Nuclear Repulsion Energy 

235 

HOMOLUMO Energies 

204 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 201 

Internal Coordinates 
x  201  x 
Products of moments of inertia 
 213  
Rotational Constants 
 219  
Point Group 
 221  
Vibrations 
Vibrational Frequencies 
x  218  x 
Vibrational Intensities 
 214  
Zeropoint energies 
 218  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

166 

Dipole 
x  167  x 
Quadrupole 
 163  
Polarizability 
 147  
Other results 
Spin 

0 

Number of basis functions 

8 

Diagnostics 

5 

Conformations 

1 
