Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

254 

Energy 298.15K 

8 

Atomization Enthalpy 298.15K 
 0  
Atomization Enthalpy 0K 
 0  
Entropy (298.15K) 
 0  
Entropy at any temperature 

0 

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

253 

HOMOLUMO Energies 

251 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  251 

Internal Coordinates 
x  251  x 
Products of moments of inertia 
 241  
Rotational Constants 
 247  
Point Group 
 254  
Vibrations 
Vibrational Frequencies 
x  246  x 
Vibrational Intensities 
 246  
Zeropoint energies 
x  246  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

153 

Dipole 
x  157  x 
Quadrupole 
 154  
Polarizability 
 153  
Other results 
Spin 

0 

Number of basis functions 

26 

Diagnostics 

0 

Conformations 

1 
