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All results from a given calculation for ClOOCl (Dichlorine dioxide)

using model chemistry: B2PLYP=FULLultrafine/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B2PLYP=FULLultrafine/3-21G*
 hartrees
Energy at 0K-1065.175247
Energy at 298.15K 
HF Energy-1064.981216
Nuclear repulsion energy201.106304
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/3-21G*
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 788 788 3.71      
2 A 611 611 15.58      
3 A 288 288 0.05      
4 A 98 98 0.18      
5 B 628 628 44.85      
6 B 396 396 2.57      

Unscaled Zero Point Vibrational Energy (zpe) 1404.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1404.2 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/3-21G*
ABC
0.41138 0.07283 0.06558

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.372 0.654 0.837
O2 -0.372 -0.654 0.837
Cl3 -0.372 1.707 -0.394
Cl4 0.372 -1.707 -0.394

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.50471.78232.6625
O21.50472.66251.7823
Cl31.78232.66253.4932
Cl42.66251.78233.4932

picture of Dichlorine dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 O2 Cl4 107.896 O2 O1 Cl3 107.896
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability