Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

638 

Energy 298.15K 

202 

Atomization Enthalpy 298.15K 
 147  
Atomization Enthalpy 0K 
 147  
Entropy (298.15K) 
x  178  x 
Entropy at any temperature 

178 

Integrated Heat Capacity 
 178  
Heat Capacity (Cp) 
 178  
Nuclear Repulsion Energy 

630 

HOMOLUMO Energies 

552 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  587 

Internal Coordinates 
x  587  x 
Products of moments of inertia 
x  599  x 
Rotational Constants 
x  611  x 
Point Group 
 631  
Vibrations 
Vibrational Frequencies 
x  624  x 
Vibrational Intensities 
 614  
Zeropoint energies 
 624  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

363 

Dipole 
 432  
Quadrupole 
 393  
Polarizability 
 350  
Other results 
Spin 

629 

Number of basis functions 

61 

Diagnostics 

0 

Conformations 

1 
