Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

251 

Energy 298.15K 

216 

Atomization Enthalpy 298.15K 
x  209  x 
Atomization Enthalpy 0K 
 210  
Entropy (298.15K) 
x  183  x 
Entropy at any temperature 

183 

Integrated Heat Capacity 
 183  
Heat Capacity (Cp) 
 183  
Nuclear Repulsion Energy 

217 

HOMOLUMO Energies 

211 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  186 

Internal Coordinates 
x  186  x 
Products of moments of inertia 
 202  
Rotational Constants 
 207  
Point Group 
 208  
Vibrations 
Vibrational Frequencies 
x  205  x 
Vibrational Intensities 
 204  
Zeropoint energies 
x  205  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

167 

Dipole 
x  172  x 
Quadrupole 
 164  
Polarizability 
x  146  x 
Other results 
Spin 

0 

Number of basis functions 

7 

Diagnostics 

5 

Conformations 

1 
