Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

186 

Energy 298.15K 

165 

Atomization Enthalpy 298.15K 
x  160  x 
Atomization Enthalpy 0K 
 160  
Entropy (298.15K) 
 154  
Entropy at any temperature 

154 

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

180 

HOMOLUMO Energies 

173 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 155 

Internal Coordinates 
 0  
Products of moments of inertia 
x  170  x 
Rotational Constants 
x  175  x 
Point Group 
 178  
Vibrations 
Vibrational Frequencies 
 172  
Vibrational Intensities 
 171  
Zeropoint energies 
 172  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

155 

Dipole 
 153  
Quadrupole 
 146  
Polarizability 
 135  
Other results 
Spin 

0 

Number of basis functions 

5 

Diagnostics 

3 

Conformations 

1 
