Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

318 

Energy 298.15K 

269 

Atomization Enthalpy 298.15K 
x  261  x 
Atomization Enthalpy 0K 
 268  
Entropy (298.15K) 
x  225  x 
Entropy at any temperature 

225 

Integrated Heat Capacity 
x  225  x 
Heat Capacity (Cp) 
 225  
Nuclear Repulsion Energy 

266 

HOMOLUMO Energies 

259 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  226 

Internal Coordinates 
x  226  x 
Products of moments of inertia 
x  242  x 
Rotational Constants 
x  247  x 
Point Group 
 250  
Vibrations 
Vibrational Frequencies 
x  245  x 
Vibrational Intensities 
 221  
Zeropoint energies 
 245  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

194 

Dipole 
 183  
Quadrupole 
 178  
Polarizability 
 155  
Other results 
Spin 

203 

Number of basis functions 

7 

Diagnostics 

6 

Conformations 

1 
