Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

329 

Energy 298.15K 

294 

Atomization Enthalpy 298.15K 
x  280  x 
Atomization Enthalpy 0K 
x  282  x 
Entropy (298.15K) 
x  253  x 
Entropy at any temperature 

253 

Integrated Heat Capacity 
x  253  x 
Heat Capacity (Cp) 
x  237  x 
Nuclear Repulsion Energy 

284 

HOMOLUMO Energies 

243 

Barriers to Internal Rotation 
x  24  x 
Geometries 
Cartesians 
x  229 

Internal Coordinates 
x  229  x 
Products of moments of inertia 
x  241  x 
Rotational Constants 
x  246  x 
Point Group 
 263  
Vibrations 
Vibrational Frequencies 
x  253  x 
Vibrational Intensities 
 227  
Zeropoint energies 
x  253  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

182 

Dipole 
x  176  x 
Quadrupole 
 169  
Polarizability 
 157  
Other results 
Spin 

3 

Number of basis functions 

62 

Diagnostics 

6 

Conformations 

1 
