Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

1184 

Energy 298.15K 

34 

Atomization Enthalpy 298.15K 
x  12  x 
Atomization Enthalpy 0K 
 219  
Entropy (298.15K) 
x  0  x 
Entropy at any temperature 

0 

Integrated Heat Capacity 
 0  
Heat Capacity (Cp) 
 0  
Nuclear Repulsion Energy 

1166 

HOMOLUMO Energies 

1059 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 1165 

Internal Coordinates 
 1165  
Products of moments of inertia 
 1140  
Rotational Constants 
 1164  
Point Group 
 1168  
Vibrations 
Vibrational Frequencies 
 1164  
Vibrational Intensities 
 1058  
Zeropoint energies 
 1164  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
672 

Electrostatics 
Atom charges 

683 

Dipole 
 834  
Quadrupole 
 748  
Polarizability 
 574  
Other results 
Spin 

480 

Number of basis functions 

62 

Diagnostics 

0 

Conformations 

1 
