Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

203 

Energy 298.15K 

170 

Atomization Enthalpy 298.15K 
x  165  x 
Atomization Enthalpy 0K 
 169  
Entropy (298.15K) 
x  157  x 
Entropy at any temperature 

157 

Integrated Heat Capacity 
 157  
Heat Capacity (Cp) 
x  157  x 
Nuclear Repulsion Energy 

197 

HOMOLUMO Energies 

73 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 187 

Internal Coordinates 
x  186  x 
Products of moments of inertia 
 194  
Rotational Constants 
 198  
Point Group 
 199  
Vibrations 
Vibrational Frequencies 
 191  
Vibrational Intensities 
 191  
Zeropoint energies 
 191  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

138 

Dipole 
x  141  x 
Quadrupole 
 138  
Polarizability 
 139  
Other results 
Spin 

0 

Number of basis functions 

4 

Diagnostics 

3 

Conformations 

1 
