Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

230 

Energy 298.15K 

183 

Atomization Enthalpy 298.15K 
x  177  x 
Atomization Enthalpy 0K 
 193  
Entropy (298.15K) 
 165  
Entropy at any temperature 

165 

Integrated Heat Capacity 
 165  
Heat Capacity (Cp) 
 165  
Nuclear Repulsion Energy 

202 

HOMOLUMO Energies 

97 

Barriers to Internal Rotation 
 9  
Geometries 
Cartesians 
x  183 

Internal Coordinates 
x  183  x 
Products of moments of inertia 
x  181  x 
Rotational Constants 
x  186  x 
Point Group 
 194  
Vibrations 
Vibrational Frequencies 
x  175  x 
Vibrational Intensities 
 174  
Zeropoint energies 
 175  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

157 

Dipole 
x  161  x 
Quadrupole 
 101  
Polarizability 
 131  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

5 

Conformations 

1 
