Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

188 

Energy 298.15K 

163 

Atomization Enthalpy 298.15K 
x  158  x 
Atomization Enthalpy 0K 
 161  
Entropy (298.15K) 
 146  
Entropy at any temperature 

146 

Integrated Heat Capacity 
 146  
Heat Capacity (Cp) 
x  146  x 
Nuclear Repulsion Energy 

181 

HOMOLUMO Energies 

175 

Barriers to Internal Rotation 
x  12  x 
Geometries 
Cartesians 
 164 

Internal Coordinates 
x  164  x 
Products of moments of inertia 
x  172  x 
Rotational Constants 
x  179  x 
Point Group 
 183  
Vibrations 
Vibrational Frequencies 
 176  
Vibrational Intensities 
 176  
Zeropoint energies 
 176  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

155 

Dipole 
x  154  x 
Quadrupole 
 147  
Polarizability 
 149  
Other results 
Spin 

0 

Number of basis functions 

5 

Diagnostics 

3 

Conformations 

1 
