Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

188 

Energy 298.15K 

162 

Atomization Enthalpy 298.15K 
x  158  x 
Atomization Enthalpy 0K 
 159  
Entropy (298.15K) 
 150  
Entropy at any temperature 

150 

Integrated Heat Capacity 
 150  
Heat Capacity (Cp) 
x  150  x 
Nuclear Repulsion Energy 

181 

HOMOLUMO Energies 

174 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 155 

Internal Coordinates 
 155  
Products of moments of inertia 
 172  
Rotational Constants 
 177  
Point Group 
 178  
Vibrations 
Vibrational Frequencies 
 174  
Vibrational Intensities 
 173  
Zeropoint energies 
 174  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

153 

Dipole 
 155  
Quadrupole 
 149  
Polarizability 
 135  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

3 

Conformations 

1 
