Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

159 

Energy 298.15K 

7 

Atomization Enthalpy 298.15K 
 6  
Atomization Enthalpy 0K 
 131  
Entropy (298.15K) 
 0  
Entropy at any temperature 

0 

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

157 

HOMOLUMO Energies 

156 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 156 

Internal Coordinates 
 156  
Products of moments of inertia 
 151  
Rotational Constants 
 156  
Point Group 
 158  
Vibrations 
Vibrational Frequencies 
 155  
Vibrational Intensities 
 139  
Zeropoint energies 
 155  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

89 

Dipole 
 89  
Quadrupole 
 85  
Polarizability 
 89  
Other results 
Spin 

0 

Number of basis functions 

3 

Diagnostics 

0 

Conformations 

2 
x 