Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

218 

Energy 298.15K 

191 

Atomization Enthalpy 298.15K 
x  185  x 
Atomization Enthalpy 0K 
 185  
Entropy (298.15K) 
 179  
Entropy at any temperature 

179 

Integrated Heat Capacity 
 179  
Heat Capacity (Cp) 
 178  
Nuclear Repulsion Energy 

213 

HOMOLUMO Energies 

190 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  184 

Internal Coordinates 
x  184  x 
Products of moments of inertia 
x  197  x 
Rotational Constants 
x  203  x 
Point Group 
 203  
Vibrations 
Vibrational Frequencies 
 203  
Vibrational Intensities 
 202  
Zeropoint energies 
 203  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

157 

Dipole 
x  162  x 
Quadrupole 
 157  
Polarizability 
 139  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

5 

Conformations 

1 
