Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

200 

Energy 298.15K 

173 

Atomization Enthalpy 298.15K 
x  169  x 
Atomization Enthalpy 0K 
 174  
Entropy (298.15K) 
 164  
Entropy at any temperature 

164 

Integrated Heat Capacity 
 164  
Heat Capacity (Cp) 
 164  
Nuclear Repulsion Energy 

194 

HOMOLUMO Energies 

185 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 167 

Internal Coordinates 
 167  
Products of moments of inertia 
 183  
Rotational Constants 
 188  
Point Group 
 188  
Vibrations 
Vibrational Frequencies 
 188  
Vibrational Intensities 
 187  
Zeropoint energies 
 188  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

156 

Dipole 
 160  
Quadrupole 
 155  
Polarizability 
 139  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
