Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

334 

Energy 298.15K 

279 

Atomization Enthalpy 298.15K 
x  265  x 
Atomization Enthalpy 0K 
x  269  x 
Entropy (298.15K) 
 262  
Entropy at any temperature 

262 

Integrated Heat Capacity 
 262  
Heat Capacity (Cp) 
 262  
Nuclear Repulsion Energy 

297 

HOMOLUMO Energies 

285 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  268 

Internal Coordinates 
x  268  x 
Products of moments of inertia 
x  268  x 
Rotational Constants 
x  273  x 
Point Group 
 281  
Vibrations 
Vibrational Frequencies 
x  270  x 
Vibrational Intensities 
 244  
Zeropoint energies 
x  270  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

192 

Dipole 
x  189  x 
Quadrupole 
 182  
Polarizability 
 169  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

6 

Conformations 

1 
