Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

190 

Energy 298.15K 

166 

Atomization Enthalpy 298.15K 
x  161  x 
Atomization Enthalpy 0K 
 161  
Entropy (298.15K) 
 153  
Entropy at any temperature 

153 

Integrated Heat Capacity 
 153  
Heat Capacity (Cp) 
x  153  x 
Nuclear Repulsion Energy 

183 

HOMOLUMO Energies 

177 

Barriers to Internal Rotation 
 11  
Geometries 
Cartesians 
 157 

Internal Coordinates 
 0  
Products of moments of inertia 
 175  
Rotational Constants 
 180  
Point Group 
 180  
Vibrations 
Vibrational Frequencies 
 177  
Vibrational Intensities 
 176  
Zeropoint energies 
 177  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

154 

Dipole 
 157  
Quadrupole 
 152  
Polarizability 
 138  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

3 

Conformations 

1 
