Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

862 

Energy 298.15K 

318 

Atomization Enthalpy 298.15K 
x  299  x 
Atomization Enthalpy 0K 
x  304  x 
Entropy (298.15K) 
x  271  x 
Entropy at any temperature 

271 

Integrated Heat Capacity 
x  271  x 
Heat Capacity (Cp) 
x  271  x 
Nuclear Repulsion Energy 

792 

HOMOLUMO Energies 

775 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  752 

Internal Coordinates 
x  752  x 
Products of moments of inertia 
x  764  x 
Rotational Constants 
x  768  x 
Point Group 
 772  
Vibrations 
Vibrational Frequencies 
x  767  x 
Vibrational Intensities 
x  604  x 
Zeropoint energies 
x  767  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

390 

Dipole 
x  448  x 
Quadrupole 
x  395  x 
Polarizability 
x  366  x 
Other results 
Spin 

4 

Number of basis functions 

9 

Diagnostics 

6 

Conformations 

1 
