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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-1069.204901
Energy at 298.15K-1069.205773
HF Energy-1068.465676
Nuclear repulsion energy201.864557
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 CCSD(T)=FULL/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 827 796        
2 A 497 479        
3 A 256 247        
4 A 119 115        
5 B 575 554        
6 B 388 374        

Unscaled Zero Point Vibrational Energy (zpe) 1331.2 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1282.2 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 CCSD(T)=FULL/cc-pVDZ
ABC
0.40972 0.07310 0.06494

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.339 0.581 0.859
O2 -0.339 -0.581 0.859
Cl3 -0.339 1.725 -0.404
Cl4 0.339 -1.725 -0.404

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.34561.83442.6297
O21.34562.62971.8344
Cl31.83442.62973.5159
Cl42.62971.83443.5159

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 110.632 O2 O1 Cl3 110.632
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability