Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

184 

Energy 298.15K 

162 

Atomization Enthalpy 298.15K 
x  157  x 
Atomization Enthalpy 0K 
 157  
Entropy (298.15K) 
 154  
Entropy at any temperature 

154 

Integrated Heat Capacity 
 154  
Heat Capacity (Cp) 
 154  
Nuclear Repulsion Energy 

182 

HOMOLUMO Energies 

165 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 156 

Internal Coordinates 
 156  
Products of moments of inertia 
 170  
Rotational Constants 
 175  
Point Group 
 180  
Vibrations 
Vibrational Frequencies 
 173  
Vibrational Intensities 
 172  
Zeropoint energies 
 173  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

154 

Dipole 
 154  
Quadrupole 
 147  
Polarizability 
 135  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

3 

Conformations 

1 
