Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

268 

Energy 298.15K 

238 

Atomization Enthalpy 298.15K 
x  232  x 
Atomization Enthalpy 0K 
 236  
Entropy (298.15K) 
x  222  x 
Entropy at any temperature 

222 

Integrated Heat Capacity 
x  222  x 
Heat Capacity (Cp) 
 222  
Nuclear Repulsion Energy 

233 

HOMOLUMO Energies 

222 

Barriers to Internal Rotation 
 15  
Geometries 
Cartesians 
x  205 

Internal Coordinates 
x  205  x 
Products of moments of inertia 
x  211  x 
Rotational Constants 
x  216  x 
Point Group 
 217  
Vibrations 
Vibrational Frequencies 
x  212  x 
Vibrational Intensities 
 201  
Zeropoint energies 
x  212  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

169 

Dipole 
 163  
Quadrupole 
 155  
Polarizability 
 147  
Other results 
Spin 

0 

Number of basis functions 

5 

Diagnostics 

6 

Conformations 

1 
