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

using model chemistry: TPSSh/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at TPSSh/cc-pVDZ
 hartrees
Energy at 0K-610.453656
Energy at 298.15K 
HF Energy-610.453656
Nuclear repulsion energy106.099948
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 TPSSh/cc-pVDZ
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 872 848 6.44 47.38 0.24 0.39
2 A1 399 388 17.61 6.15 0.69 0.82
3 B2 985 958 44.39 12.46 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1127.9 cm-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 1096.8 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 TPSSh/cc-pVDZ
ABC
1.61135 0.30057 0.25332

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.384
O2 0.000 1.324 -0.408
O3 0.000 -1.324 -0.408

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.54251.5425
O21.54252.6482
O31.54252.6482

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 118.271
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.739      
2 O -0.370      
3 O -0.370      


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 2.033 2.033
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 1.278 0.000 0.000
y 0.000 5.353 0.000
z 0.000 0.000 2.006


<r2> (average value of r2) Å2
<r2> 47.636
(<r2>)1/2 6.902