Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

884 

Energy 298.15K 

292 

Atomization Enthalpy 298.15K 
x  277  x 
Atomization Enthalpy 0K 
x  281  x 
Entropy (298.15K) 
x  250  x 
Entropy at any temperature 

250 

Integrated Heat Capacity 
x  250  x 
Heat Capacity (Cp) 
x  250  x 
Nuclear Repulsion Energy 

839 

HOMOLUMO Energies 

818 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  794 

Internal Coordinates 
x  794  x 
Products of moments of inertia 
x  811  x 
Rotational Constants 
x  816  x 
Point Group 
 806  
Vibrations 
Vibrational Frequencies 
x  816  x 
Vibrational Intensities 
x  657  x 
Zeropoint energies 
x  816  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

456 

Dipole 
x  488  x 
Quadrupole 
x  447  x 
Polarizability 
x  415  x 
Other results 
Spin 

14 

Number of basis functions 

55 

Diagnostics 

5 

Conformations 

1 
