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

using model chemistry: B2PLYP=FULLultrafine/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at B2PLYP=FULLultrafine/TZVP
 hartrees
Energy at 0K-610.250215
Energy at 298.15K 
HF Energy-610.031176
Nuclear repulsion energy106.404127
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 B2PLYP=FULLultrafine/TZVP
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 868 868 7.77 3193546.00 0.33 0.50
2 A1 399 399 19.93 2549.17 0.32 0.48
3 B2 1011 1011 1743.46 13790.65 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1138.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1138.4 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 B2PLYP=FULLultrafine/TZVP
ABC
1.58387 0.30442 0.25534

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.387
O2 0.000 1.316 -0.411
O3 0.000 -1.316 -0.411

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.53891.5389
O21.53892.6314
O31.53892.6314

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 117.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability