Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

1057 

Energy 298.15K 

222 

Atomization Enthalpy 298.15K 
x  207  x 
Atomization Enthalpy 0K 
x  210  x 
Entropy (298.15K) 
x  197  x 
Entropy at any temperature 

197 

Integrated Heat Capacity 
x  197  x 
Heat Capacity (Cp) 
x  197  x 
Nuclear Repulsion Energy 

1027 

HOMOLUMO Energies 

983 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  987 

Internal Coordinates 
x  987  x 
Products of moments of inertia 
 978  
Rotational Constants 
 990  
Point Group 
 1022  
Vibrations 
Vibrational Frequencies 
x  988  x 
Vibrational Intensities 
 844  
Zeropoint energies 
x  988  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

532 

Dipole 
x  643  x 
Quadrupole 
 582  
Polarizability 
 535  
Other results 
Spin 

0 

Number of basis functions 

37 

Diagnostics 

5 

Conformations 

1 
