Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

250 

Energy 298.15K 

217 

Atomization Enthalpy 298.15K 
 196  
Atomization Enthalpy 0K 
 201  
Entropy (298.15K) 
 194  
Entropy at any temperature 

194 

Integrated Heat Capacity 
 194  
Heat Capacity (Cp) 
 194  
Nuclear Repulsion Energy 

230 

HOMOLUMO Energies 

225 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  227 

Internal Coordinates 
x  227  x 
Products of moments of inertia 
x  222  x 
Rotational Constants 
x  228  x 
Point Group 
 232  
Vibrations 
Vibrational Frequencies 
x  225  x 
Vibrational Intensities 
 216  
Zeropoint energies 
x  225  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

138 

Dipole 
x  139  x 
Quadrupole 
 135  
Polarizability 
 139  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

5 

Conformations 

1 
