Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

281 

Energy 298.15K 

251 

Atomization Enthalpy 298.15K 
x  246  x 
Atomization Enthalpy 0K 
 248  
Entropy (298.15K) 
 211  
Entropy at any temperature 

211 

Integrated Heat Capacity 
 211  
Heat Capacity (Cp) 
x  211  x 
Nuclear Repulsion Energy 

236 

HOMOLUMO Energies 

225 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 196 

Internal Coordinates 
 196  
Products of moments of inertia 
x  209  x 
Rotational Constants 
x  214  x 
Point Group 
 216  
Vibrations 
Vibrational Frequencies 
x  212  x 
Vibrational Intensities 
 207  
Zeropoint energies 
 212  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

186 

Dipole 
 167  
Quadrupole 
 168  
Polarizability 
 147  
Other results 
Spin 

179 

Number of basis functions 

36 

Diagnostics 

5 

Conformations 

1 
