Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

353 

Energy 298.15K 

288 

Atomization Enthalpy 298.15K 
x  280  x 
Atomization Enthalpy 0K 
x  288  x 
Entropy (298.15K) 
x  270  x 
Entropy at any temperature 

270 

Integrated Heat Capacity 
x  270  x 
Heat Capacity (Cp) 
x  270  x 
Nuclear Repulsion Energy 

316 

HOMOLUMO Energies 

308 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  287 

Internal Coordinates 
x  287  x 
Products of moments of inertia 
x  280  x 
Rotational Constants 
x  285  x 
Point Group 
 299  
Vibrations 
Vibrational Frequencies 
x  281  x 
Vibrational Intensities 
 242  
Zeropoint energies 
x  281  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

188 

Dipole 
x  186  x 
Quadrupole 
 178  
Polarizability 
x  161  x 
Other results 
Spin 

10 

Number of basis functions 

38 

Diagnostics 

6 

Conformations 

1 
