Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

254 

Energy 298.15K 

217 

Atomization Enthalpy 298.15K 
x  209  x 
Atomization Enthalpy 0K 
 210  
Entropy (298.15K) 
 186  
Entropy at any temperature 

186 

Integrated Heat Capacity 
 186  
Heat Capacity (Cp) 
x  186  x 
Nuclear Repulsion Energy 

222 

HOMOLUMO Energies 

215 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 193 

Internal Coordinates 
x  193  x 
Products of moments of inertia 
x  208  x 
Rotational Constants 
x  213  x 
Point Group 
 214  
Vibrations 
Vibrational Frequencies 
x  209  x 
Vibrational Intensities 
 208  
Zeropoint energies 
 209  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

172 

Dipole 
x  173  x 
Quadrupole 
 164  
Polarizability 
 149  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

5 

Conformations 

2 
x 