Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

257 

Energy 298.15K 

224 

Atomization Enthalpy 298.15K 
x  216  x 
Atomization Enthalpy 0K 
x  219  x 
Entropy (298.15K) 
x  185  x 
Entropy at any temperature 

185 

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

217 

HOMOLUMO Energies 

208 

Barriers to Internal Rotation 
x  23  x 
Geometries 
Cartesians 
 184 

Internal Coordinates 
x  184  x 
Products of moments of inertia 
x  202  x 
Rotational Constants 
x  206  x 
Point Group 
 208  
Vibrations 
Vibrational Frequencies 
x  204  x 
Vibrational Intensities 
 203  
Zeropoint energies 
 204  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

168 

Dipole 
x  170  x 
Quadrupole 
 163  
Polarizability 
 144  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

5 

Conformations 

1 
