Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

313 

Energy 298.15K 

277 

Atomization Enthalpy 298.15K 
x  268  x 
Atomization Enthalpy 0K 
x  269  x 
Entropy (298.15K) 
x  236  x 
Entropy at any temperature 

236 

Integrated Heat Capacity 
x  236  x 
Heat Capacity (Cp) 
x  236  x 
Nuclear Repulsion Energy 

270 

HOMOLUMO Energies 

266 

Barriers to Internal Rotation 
x  13  x 
Geometries 
Cartesians 
 226 

Internal Coordinates 
x  226  x 
Products of moments of inertia 
x  248  x 
Rotational Constants 
x  256  x 
Point Group 
 273  
Vibrations 
Vibrational Frequencies 
x  247  x 
Vibrational Intensities 
 235  
Zeropoint energies 
 247  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

185 

Dipole 
x  180  x 
Quadrupole 
 173  
Polarizability 
x  186  x 
Other results 
Spin 

0 

Number of basis functions 

7 

Diagnostics 

6 

Conformations 

1 
