Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

171 

Energy 298.15K 

147 

Atomization Enthalpy 298.15K 
x  141  x 
Atomization Enthalpy 0K 
 141  
Entropy (298.15K) 
 131  
Entropy at any temperature 

131 

Integrated Heat Capacity 
 131  
Heat Capacity (Cp) 
 131  
Nuclear Repulsion Energy 

150 

HOMOLUMO Energies 

144 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 130 

Internal Coordinates 
x  0  x 
Products of moments of inertia 
x  144  x 
Rotational Constants 
x  148  x 
Point Group 
 148  
Vibrations 
Vibrational Frequencies 
x  144  x 
Vibrational Intensities 
 144  
Zeropoint energies 
x  144  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

121 

Dipole 
x  123  x 
Quadrupole 
 116  
Polarizability 
 104  
Other results 
Spin 

0 

Number of basis functions 

5 

Diagnostics 

3 

Conformations 

1 
