Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

199 

Energy 298.15K 

177 

Atomization Enthalpy 298.15K 
 158  
Atomization Enthalpy 0K 
 157  
Entropy (298.15K) 
 160  
Entropy at any temperature 

160 

Integrated Heat Capacity 
 160  
Heat Capacity (Cp) 
 160  
Nuclear Repulsion Energy 

193 

HOMOLUMO Energies 

194 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 184 

Internal Coordinates 
x  184  x 
Products of moments of inertia 
 186  
Rotational Constants 
 193  
Point Group 
 194  
Vibrations 
Vibrational Frequencies 
 192  
Vibrational Intensities 
 192  
Zeropoint energies 
 192  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

121 

Dipole 
x  122  x 
Quadrupole 
 119  
Polarizability 
 121  
Other results 
Spin 

0 

Number of basis functions 

4 

Diagnostics 

5 

Conformations 

1 
