Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 
x 


Energy 0K 

604 

Energy 298.15K 

118 

Atomization Enthalpy 298.15K 
 106  
Atomization Enthalpy 0K 
x  119  x 
Entropy (298.15K) 
 138  
Entropy at any temperature 

138 

Integrated Heat Capacity 
 138  
Heat Capacity (Cp) 
 138  
Nuclear Repulsion Energy 

618 

HOMOLUMO Energies 

545 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 655 

Internal Coordinates 
x  655  x 
Products of moments of inertia 
x  588  x 
Rotational Constants 
x  599  x 
Point Group 
 615  
Vibrations 
Vibrational Frequencies 
 593  
Vibrational Intensities 
 530  
Zeropoint energies 
 593  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

357 

Dipole 
x  437  x 
Quadrupole 
 403  
Polarizability 
 344  
Other results 
Spin 

0 

Number of basis functions 

38 

Diagnostics 

5 

Conformations 

1 
