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: QCISD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-1069.504079
Energy at 298.15K-1069.505188
HF Energy-1068.562656
Nuclear repulsion energy208.100635
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 QCISD(T)/cc-pVTZ
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 800 759        
2 A 585 555        
3 A 329 312        
4 A 119 113        
5 B 652 619        
6 B 438 416        

Unscaled Zero Point Vibrational Energy (zpe) 1461.4 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 1386.3 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 QCISD(T)/cc-pVTZ
ABC
0.43480 0.07823 0.06976

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.339 0.610 0.827
O2 -0.339 -0.610 0.827
Cl3 -0.339 1.656 -0.389
Cl4 0.339 -1.656 -0.389

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.39551.74152.5723
O21.39552.57231.7415
Cl31.74152.57233.3814
Cl42.57231.74153.3814

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 109.671 O2 O1 Cl3 109.671
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability