Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

205 

Energy 298.15K 

176 

Atomization Enthalpy 298.15K 
x  170  x 
Atomization Enthalpy 0K 
 176  
Entropy (298.15K) 
 163  
Entropy at any temperature 

163 

Integrated Heat Capacity 
 163  
Heat Capacity (Cp) 
 163  
Nuclear Repulsion Energy 

195 

HOMOLUMO Energies 

190 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 170 

Internal Coordinates 
 170  
Products of moments of inertia 
 183  
Rotational Constants 
 188  
Point Group 
 189  
Vibrations 
Vibrational Frequencies 
 189  
Vibrational Intensities 
 188  
Zeropoint energies 
 189  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

158 

Dipole 
x  162  x 
Quadrupole 
 157  
Polarizability 
 138  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
