Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

336 

Energy 298.15K 

10 

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

0 

Integrated Heat Capacity 
x  0  x 
Heat Capacity (Cp) 
x  0  x 
Nuclear Repulsion Energy 

337 

HOMOLUMO Energies 

318 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 336 

Internal Coordinates 
 336  
Products of moments of inertia 
 328  
Rotational Constants 
 336  
Point Group 
 338  
Vibrations 
Vibrational Frequencies 
 334  
Vibrational Intensities 
 318  
Zeropoint energies 
 334  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

213 

Dipole 
x  274  x 
Quadrupole 
 246  
Polarizability 
 213  
Other results 
Spin 

0 

Number of basis functions 

35 

Diagnostics 

4 

Conformations 

1 
