Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

227 

Energy 298.15K 

193 

Atomization Enthalpy 298.15K 
x  185  x 
Atomization Enthalpy 0K 
x  187  x 
Entropy (298.15K) 
x  179  x 
Entropy at any temperature 

179 

Integrated Heat Capacity 
x  179  x 
Heat Capacity (Cp) 
x  179  x 
Nuclear Repulsion Energy 

216 

HOMOLUMO Energies 

133 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 189 

Internal Coordinates 
x  189  x 
Products of moments of inertia 
x  202  x 
Rotational Constants 
x  208  x 
Point Group 
 211  
Vibrations 
Vibrational Frequencies 
x  207  x 
Vibrational Intensities 
 206  
Zeropoint energies 
 207  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

158 

Dipole 
x  163  x 
Quadrupole 
 158  
Polarizability 
 140  
Other results 
Spin 

0 

Number of basis functions 

8 

Diagnostics 

4 

Conformations 

1 
