return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/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 CCD/3-21G*
 hartrees
Energy at 0K-1064.024072
Energy at 298.15K-1064.025084
HF Energy-1063.469017
Nuclear repulsion energy201.726123
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 CCD/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 825 789 1.05      
2 A 648 620 9.41      
3 A 301 288 0.04      
4 A 86 82 0.22      
5 B 647 619 25.11      
6 B 403 386 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 1455.5 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1392.2 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 CCD/3-21G*
ABC
0.42365 0.07264 0.06616

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.392 0.653 0.811
O2 -0.392 -0.653 0.811
Cl3 -0.392 1.703 -0.382
Cl4 0.392 -1.703 -0.382

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.52401.77182.6411
O21.52402.64111.7718
Cl31.77182.64113.4944
Cl42.64111.77183.4944

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 106.282 O2 O1 Cl3 106.282
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability