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

using model chemistry: HSEh1PBE/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at HSEh1PBE/cc-pCVTZ
 hartrees
Energy at 0K-610.273106
Energy at 298.15K 
HF Energy-610.273106
Nuclear repulsion energy111.732664
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 HSEh1PBE/cc-pCVTZ
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 1025 1025 17.19 54.81 0.23 0.37
2 A1 470 470 16.72 5.04 0.66 0.80
3 B2 1188 1188 111.39 12.53 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1341.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1341.3 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 HSEh1PBE/cc-pCVTZ
ABC
1.74091 0.33601 0.28165

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.369
O2 0.000 1.252 -0.392
O3 0.000 -1.252 -0.392

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.46561.4656
O21.46562.5047
O31.46562.5047

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 117.407
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.687      
2 O -0.343      
3 O -0.343      


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 1.860 1.860
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.345 0.000 0.000
y 0.000 -26.051 0.000
z 0.000 0.000 -21.759
Traceless
 xyz
x 2.560 0.000 0.000
y 0.000 -4.499 0.000
z 0.000 0.000 1.939
Polar
3z2-r23.878
x2-y24.706
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.817 0.000 0.000
y 0.000 5.018 0.000
z 0.000 0.000 2.464


<r2> (average value of r2) Å2
<r2> 44.268
(<r2>)1/2 6.653