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/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-1069.157358
Energy at 298.15K-1069.158557
HF Energy-1068.475819
Nuclear repulsion energy206.975636
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/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 A 852 815 11.60      
2 A 646 618 10.44      
3 A 343 329 0.01      
4 A 122 117 0.31      
5 B 669 640 19.57      
6 B 455 435 1.92      

Unscaled Zero Point Vibrational Energy (zpe) 1543.4 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 1476.6 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/cc-pVDZ
ABC
0.43727 0.07676 0.06873

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.345 0.597 0.822
O2 -0.345 -0.597 0.822
Cl3 -0.345 1.674 -0.387
Cl4 0.345 -1.674 -0.387

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.37901.76072.5731
O21.37902.57311.7607
Cl31.76072.57313.4192
Cl42.57311.76073.4192

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 109.477 O2 O1 Cl3 109.477
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability