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All results from a given calculation for ClOO (chloroperoxy radical)

using model chemistry: HF/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at HF/STO-3G
 hartrees
Energy at 0K-602.199228
Energy at 298.15K-602.200070
Nuclear repulsion energy95.780778
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1319 1077 7.86      
2 A' 965 788 12.06      
3 A' 469 383 0.63      

Unscaled Zero Point Vibrational Energy (zpe) 1376.8 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 1124.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HF/STO-3G
ABC
1.92926 0.22524 0.20169

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/STO-3G

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.079      
2 O 0.017      
3 O 0.062      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.435 0.123 0.000 0.452
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.330 0.935 0.000
y 0.935 2.214 0.000
z 0.000 0.000 1.012


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000