Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

206 

Energy 298.15K 

179 

Atomization Enthalpy 298.15K 
x  174  x 
Atomization Enthalpy 0K 
x  179  x 
Entropy (298.15K) 
x  166  x 
Entropy at any temperature 

166 

Integrated Heat Capacity 
x  166  x 
Heat Capacity (Cp) 
x  166  x 
Nuclear Repulsion Energy 

192 

HOMOLUMO Energies 

179 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 166 

Internal Coordinates 
x  166  x 
Products of moments of inertia 
 180  
Rotational Constants 
 185  
Point Group 
 186  
Vibrations 
Vibrational Frequencies 
 186  
Vibrational Intensities 
 185  
Zeropoint energies 
 186  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

158 

Dipole 
 160  
Quadrupole 
 155  
Polarizability 
 138  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
