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

using model chemistry: ROHF/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 ROHF/6-31G**
 hartrees
Energy at 0K-608.997028
Energy at 298.15K-608.997898
HF Energy-608.997028
Nuclear repulsion energy97.792657
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 ROHF/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' 1198 1024 18.99      
2 A' 802 685 7.82      
3 A' 481 411 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 1240.3 cm-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 1060.0 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 ROHF/6-31G**
ABC
2.28249 0.22687 0.20636

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.605 -0.773 0.000
O2 0.000 0.812 0.000
O3 1.286 0.830 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.69612.4791
O21.69611.2862
O32.47911.2862

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 111.720
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.254      
2 O -0.258      
3 O 0.004      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.267 -0.726 0.000 0.773
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.969 0.757 -0.001
y 0.757 -22.071 0.000
z -0.001 0.000 -22.535
Traceless
 xyz
x -0.666 0.757 -0.001
y 0.757 0.681 0.000
z -0.001 0.000 -0.015
Polar
3z2-r2-0.029
x2-y2-0.898
xy0.757
xz-0.001
yz0.000


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


<r2> (average value of r2) Å2
<r2> 54.461
(<r2>)1/2 7.380