Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

203 

Energy 298.15K 

170 

Atomization Enthalpy 298.15K 
x  167  x 
Atomization Enthalpy 0K 
 176  
Entropy (298.15K) 
 162  
Entropy at any temperature 

162 

Integrated Heat Capacity 
 162  
Heat Capacity (Cp) 
x  162  x 
Nuclear Repulsion Energy 

200 

HOMOLUMO Energies 

179 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 172 

Internal Coordinates 
 172  
Products of moments of inertia 
 186  
Rotational Constants 
 190  
Point Group 
 190  
Vibrations 
Vibrational Frequencies 
 188  
Vibrational Intensities 
 187  
Zeropoint energies 
 188  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

163 

Dipole 
 157  
Quadrupole 
 163  
Polarizability 
 136  
Other results 
Spin 

148 

Number of basis functions 

5 

Diagnostics 

4 

Conformations 

1 
