Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

271 

Energy 298.15K 

238 

Atomization Enthalpy 298.15K 
 232  
Atomization Enthalpy 0K 
 233  
Entropy (298.15K) 
 201  
Entropy at any temperature 

201 

Integrated Heat Capacity 
 201  
Heat Capacity (Cp) 
 201  
Nuclear Repulsion Energy 

234 

HOMOLUMO Energies 

226 

Barriers to Internal Rotation 
 14  
Geometries 
Cartesians 
 204 

Internal Coordinates 
x  204  x 
Products of moments of inertia 
 212  
Rotational Constants 
 217  
Point Group 
 218  
Vibrations 
Vibrational Frequencies 
x  214  x 
Vibrational Intensities 
 204  
Zeropoint energies 
 214  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

170 

Dipole 
x  167  x 
Quadrupole 
 160  
Polarizability 
 148  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

6 

Conformations 

1 
