Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 
x 


Energy 0K 

294 

Energy 298.15K 

260 

Atomization Enthalpy 298.15K 
 254  
Atomization Enthalpy 0K 
x  255  x 
Entropy (298.15K) 
 221  
Entropy at any temperature 

221 

Integrated Heat Capacity 
 221  
Heat Capacity (Cp) 
 221  
Nuclear Repulsion Energy 

248 

HOMOLUMO Energies 

241 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  206 

Internal Coordinates 
x  206  x 
Products of moments of inertia 
x  222  x 
Rotational Constants 
x  227  x 
Point Group 
 228  
Vibrations 
Vibrational Frequencies 
x  225  x 
Vibrational Intensities 
 213  
Zeropoint energies 
x  225  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

182 

Dipole 
x  176  x 
Quadrupole 
 169  
Polarizability 
 157  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

6 

Conformations 

1 
