Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

206 

Energy 298.15K 

175 

Atomization Enthalpy 298.15K 
x  170  x 
Atomization Enthalpy 0K 
 177  
Entropy (298.15K) 
 164  
Entropy at any temperature 

164 

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

197 

HOMOLUMO Energies 

188 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 167 

Internal Coordinates 
 167  
Products of moments of inertia 
x  184  x 
Rotational Constants 
x  189  x 
Point Group 
 191  
Vibrations 
Vibrational Frequencies 
x  188  x 
Vibrational Intensities 
 187  
Zeropoint energies 
x  188  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

160 

Dipole 
 162  
Quadrupole 
 156  
Polarizability 
 138  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
