Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

221 

Energy 298.15K 

191 

Atomization Enthalpy 298.15K 
x  185  x 
Atomization Enthalpy 0K 
 190  
Entropy (298.15K) 
 175  
Entropy at any temperature 

175 

Integrated Heat Capacity 
 175  
Heat Capacity (Cp) 
 175  
Nuclear Repulsion Energy 

200 

HOMOLUMO Energies 

194 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 171 

Internal Coordinates 
x  0  x 
Products of moments of inertia 
 189  
Rotational Constants 
 194  
Point Group 
 194  
Vibrations 
Vibrational Frequencies 
x  194  x 
Vibrational Intensities 
 193  
Zeropoint energies 
x  194  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

161 

Dipole 
 163  
Quadrupole 
 158  
Polarizability 
 140  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

5 

Conformations 

1 
