Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

263 

Energy 298.15K 

209 

Atomization Enthalpy 298.15K 
x  0  x 
Atomization Enthalpy 0K 
x  0  x 
Entropy (298.15K) 
 210  
Entropy at any temperature 

210 

Integrated Heat Capacity 
 210  
Heat Capacity (Cp) 
x  210  x 
Nuclear Repulsion Energy 

27 

HOMOLUMO Energies 

0 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 1 

Internal Coordinates 
 0  
Products of moments of inertia 
 0  
Rotational Constants 
 0  
Point Group 
 77  
Vibrations 
Vibrational Frequencies 
 0  
Vibrational Intensities 
 0  
Zeropoint energies 
x  0  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

37 

Dipole 
 36  
Quadrupole 
 93  
Polarizability 
 3  
Other results 
Spin 

1 

Number of basis functions 

4 

Diagnostics 

4 

Conformations 

1 
