Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

189 

Energy 298.15K 

163 

Atomization Enthalpy 298.15K 
x  158  x 
Atomization Enthalpy 0K 
 158  
Entropy (298.15K) 
 153  
Entropy at any temperature 

153 

Integrated Heat Capacity 
 153  
Heat Capacity (Cp) 
x  153  x 
Nuclear Repulsion Energy 

185 

HOMOLUMO Energies 

179 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 159 

Internal Coordinates 
x  159  x 
Products of moments of inertia 
 176  
Rotational Constants 
 181  
Point Group 
 182  
Vibrations 
Vibrational Frequencies 
 178  
Vibrational Intensities 
 177  
Zeropoint energies 
 178  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

156 

Dipole 
 159  
Quadrupole 
 154  
Polarizability 
 140  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

3 

Conformations 

1 
