Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

447 

Energy 298.15K 

230 

Atomization Enthalpy 298.15K 
x  220  x 
Atomization Enthalpy 0K 
x  389  x 
Entropy (298.15K) 
x  187  x 
Entropy at any temperature 

187 

Integrated Heat Capacity 
x  187  x 
Heat Capacity (Cp) 
x  187  x 
Nuclear Repulsion Energy 

414 

HOMOLUMO Energies 

405 

Barriers to Internal Rotation 
x  30  x 
Geometries 
Cartesians 
 385 

Internal Coordinates 
x  385  x 
Products of moments of inertia 
 392  
Rotational Constants 
 405  
Point Group 
 405  
Vibrations 
Vibrational Frequencies 
x  411  x 
Vibrational Intensities 
 409  
Zeropoint energies 
x  411  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

294 

Dipole 
 292  
Quadrupole 
 285  
Polarizability 
x  272  x 
Other results 
Spin 

0 

Number of basis functions 

8 

Diagnostics 

5 

Conformations 

2 
x 