Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

276 

Energy 298.15K 

242 

Atomization Enthalpy 298.15K 
x  235  x 
Atomization Enthalpy 0K 
x  235  x 
Entropy (298.15K) 
x  204  x 
Entropy at any temperature 

204 

Integrated Heat Capacity 
x  204  x 
Heat Capacity (Cp) 
x  204  x 
Nuclear Repulsion Energy 

240 

HOMOLUMO Energies 

232 

Barriers to Internal Rotation 
 28  
Geometries 
Cartesians 
x  202 

Internal Coordinates 
x  202  x 
Products of moments of inertia 
x  215  x 
Rotational Constants 
x  220  x 
Point Group 
 220  
Vibrations 
Vibrational Frequencies 
x  218  x 
Vibrational Intensities 
 209  
Zeropoint energies 
 218  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

182 

Dipole 
x  178  x 
Quadrupole 
 170  
Polarizability 
x  152  x 
Other results 
Spin 

0 

Number of basis functions 

7 

Diagnostics 

5 

Conformations 

1 
