Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

946 

Energy 298.15K 

280 

Atomization Enthalpy 298.15K 
x  270  x 
Atomization Enthalpy 0K 
x  278  x 
Entropy (298.15K) 
x  262  x 
Entropy at any temperature 

262 

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

909 

HOMOLUMO Energies 

883 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  880 

Internal Coordinates 
x  880  x 
Products of moments of inertia 
x  881  x 
Rotational Constants 
x  886  x 
Point Group 
 892  
Vibrations 
Vibrational Frequencies 
x  887  x 
Vibrational Intensities 
x  702  x 
Zeropoint energies 
x  887  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

448 

Dipole 
x  511  x 
Quadrupole 
x  460  x 
Polarizability 
x  423  x 
Other results 
Spin 

14 

Number of basis functions 

12 

Diagnostics 

6 

Conformations 

1 
