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

using model chemistry: LSDA/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at LSDA/6-31G
 hartrees
Energy at 0K-608.520159
Energy at 298.15K-608.520739
Nuclear repulsion energy87.982579
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 LSDA/6-31G
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' 1292 1266 175.14      
2 A' 527 516 44.95      
3 A' 319 313 9.28      

Unscaled Zero Point Vibrational Energy (zpe) 1069.0 cm-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 1047.3 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 LSDA/6-31G
ABC
2.42824 0.16898 0.15799

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.584 -0.991 0.000
O2 0.000 0.945 0.000
O3 1.242 1.160 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl12.02152.8215
O22.02151.2602
O32.82151.2602

picture of chloroperoxy radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 O3 116.658
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.001      
2 O -0.020      
3 O 0.020      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.294 0.646 0.000 0.710
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.750 0.135 0.000
y 0.135 -22.029 0.000
z 0.000 0.000 -22.820
Traceless
 xyz
x -1.325 0.135 0.000
y 0.135 1.256 0.000
z 0.000 0.000 0.069
Polar
3z2-r20.138
x2-y2-1.721
xy0.135
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.450 2.585 0.000
y 2.585 5.227 0.000
z 0.000 0.000 0.904


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