Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

263 

Energy 298.15K 

224 

Atomization Enthalpy 298.15K 
x  216  x 
Atomization Enthalpy 0K 
 220  
Entropy (298.15K) 
x  207  x 
Entropy at any temperature 

207 

Integrated Heat Capacity 
x  207  x 
Heat Capacity (Cp) 
x  207  x 
Nuclear Repulsion Energy 

232 

HOMOLUMO Energies 

226 

Barriers to Internal Rotation 
 14  
Geometries 
Cartesians 
 205 

Internal Coordinates 
x  205  x 
Products of moments of inertia 
x  210  x 
Rotational Constants 
x  215  x 
Point Group 
 216  
Vibrations 
Vibrational Frequencies 
x  213  x 
Vibrational Intensities 
 207  
Zeropoint energies 
 213  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

172 

Dipole 
x  169  x 
Quadrupole 
x  162  x 
Polarizability 
x  147  x 
Other results 
Spin 

0 

Number of basis functions 

7 

Diagnostics 

5 

Conformations 

1 
