Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

209 

Energy 298.15K 

171 

Atomization Enthalpy 298.15K 
x  162  x 
Atomization Enthalpy 0K 
 168  
Entropy (298.15K) 
 166  
Entropy at any temperature 

166 

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

202 

HOMOLUMO Energies 

196 

Barriers to Internal Rotation 
x  11  x 
Geometries 
Cartesians 
 183 

Internal Coordinates 
x  183  x 
Products of moments of inertia 
 190  
Rotational Constants 
 198  
Point Group 
 198  
Vibrations 
Vibrational Frequencies 
x  195  x 
Vibrational Intensities 
 194  
Zeropoint energies 
x  195  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

163 

Dipole 
 165  
Quadrupole 
 161  
Polarizability 
 147  
Other results 
Spin 

0 

Number of basis functions 

7 

Diagnostics 

4 

Conformations 

2 
x 