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All results from a given calculation for OClO (Chlorine dioxide)

using model chemistry: PBE1PBE/aug-cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at PBE1PBE/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-610.244726
Energy at 298.15K 
HF Energy-610.244726
Nuclear repulsion energy111.837690
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 PBE1PBE/aug-cc-pV(T+d)Z
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1027 1027 16.86 69.22 0.20 0.33
2 A1 471 471 14.71 3.64 0.63 0.77
3 B2 1188 1188 127.12 10.72 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1343.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1343.1 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 PBE1PBE/aug-cc-pV(T+d)Z
ABC
1.73411 0.33725 0.28234

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/aug-cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.370
O2 0.000 1.250 -0.393
O3 0.000 -1.250 -0.393

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.46441.4644
O21.46442.5000
O31.46442.5000

picture of Chlorine dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Cl1 O3 117.214
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 1.072      
2 O -0.536      
3 O -0.536      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.809 1.809
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.698 0.000 0.000
y 0.000 -26.220 0.000
z 0.000 0.000 -22.204
Traceless
 xyz
x 2.514 0.000 0.000
y 0.000 -4.269 0.000
z 0.000 0.000 1.755
Polar
3z2-r23.511
x2-y24.522
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.589 0.000 0.000
y 0.000 5.648 0.000
z 0.000 0.000 3.189


<r2> (average value of r2) Å2
<r2> 44.396
(<r2>)1/2 6.663