Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

782 

Energy 298.15K 

254 

Atomization Enthalpy 298.15K 
x  247  x 
Atomization Enthalpy 0K 
x  253  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 

745 

HOMOLUMO Energies 

719 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  716 

Internal Coordinates 
x  716  x 
Products of moments of inertia 
x  719  x 
Rotational Constants 
x  724  x 
Point Group 
 730  
Vibrations 
Vibrational Frequencies 
x  722  x 
Vibrational Intensities 
x  577  x 
Zeropoint energies 
x  722  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

366 

Dipole 
x  408  x 
Quadrupole 
x  371  x 
Polarizability 
x  340  x 
Other results 
Spin 

10 

Number of basis functions 

9 

Diagnostics 

6 

Conformations 

1 
