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/6-311G**

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/6-311G**
 hartrees
Energy at 0K-1069.211128
Energy at 298.15K-1069.212350
HF Energy-1068.506357
Nuclear repulsion energy208.260866
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/6-311G**
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 894 853 12.96      
2 A 651 622 8.46      
3 A 345 329 0.02      
4 A 125 120 0.39      
5 B 666 636 18.80      
6 B 458 437 1.76      

Unscaled Zero Point Vibrational Energy (zpe) 1569.1 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1498.6 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/6-311G**
ABC
0.45041 0.07713 0.06926

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.341 0.595 0.810
O2 -0.341 -0.595 0.810
Cl3 -0.341 1.671 -0.381
Cl4 0.341 -1.671 -0.381

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.37211.74392.5604
O21.37212.56041.7439
Cl31.74392.56043.4116
Cl42.56041.74393.4116

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 109.935 O2 O1 Cl3 109.935
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability