Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

207 

Energy 298.15K 

182 

Atomization Enthalpy 298.15K 
x  176  x 
Atomization Enthalpy 0K 
 176  
Entropy (298.15K) 
 166  
Entropy at any temperature 

166 

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

189 

HOMOLUMO Energies 

67 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  162 

Internal Coordinates 
x  162  x 
Products of moments of inertia 
x  180  x 
Rotational Constants 
x  185  x 
Point Group 
 187  
Vibrations 
Vibrational Frequencies 
x  183  x 
Vibrational Intensities 
 182  
Zeropoint energies 
 183  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

157 

Dipole 
 159  
Quadrupole 
 152  
Polarizability 
 140  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
