Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

224 

Energy 298.15K 

200 

Atomization Enthalpy 298.15K 
x  186  x 
Atomization Enthalpy 0K 
 186  
Entropy (298.15K) 
 185  
Entropy at any temperature 

185 

Integrated Heat Capacity 
 185  
Heat Capacity (Cp) 
 185  
Nuclear Repulsion Energy 

220 

HOMOLUMO Energies 

217 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 204 

Internal Coordinates 
 204  
Products of moments of inertia 
 209  
Rotational Constants 
 216  
Point Group 
 216  
Vibrations 
Vibrational Frequencies 
 212  
Vibrational Intensities 
 211  
Zeropoint energies 
 212  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

154 

Dipole 
x  155  x 
Quadrupole 
 150  
Polarizability 
 157  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

5 

Conformations 

1 
