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

using model chemistry: CCSD/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-1069.459688
Energy at 298.15K-1069.460943
HF Energy-1068.566542
Nuclear repulsion energy210.549577
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/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 860 809 9.58      
2 A 685 644 4.43      
3 A 350 329 0.21      
4 A 118 111 0.32      
5 B 713 671 12.21      
6 B 465 438 0.59      

Unscaled Zero Point Vibrational Energy (zpe) 1595.1 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 1501.4 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/cc-pVTZ
ABC
0.45324 0.07950 0.07127

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.340 0.608 0.806
O2 -0.340 -0.608 0.806
Cl3 -0.340 1.642 -0.379
Cl4 0.340 -1.642 -0.379

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.39301.71322.5427
O21.39302.54271.7132
Cl31.71322.54273.3527
Cl42.54271.71323.3527

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 109.458 O2 O1 Cl3 109.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability