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

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-179.200207
Energy at 298.15K-179.200956
HF Energy-178.821495
Nuclear repulsion energy82.159020
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 MP2/LANL2DZ
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 639 616 8.54      
2 A 526 506 9.46      
3 A 268 258 0.29      
4 A 105 102 0.40      
5 B 553 533 13.67      
6 B 362 348 2.27      

Unscaled Zero Point Vibrational Energy (zpe) 1226.7 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 1181.4 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 MP2/LANL2DZ
ABC
0.36285 0.06652 0.05909

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.367 0.645 0.908
O2 -0.367 -0.645 0.908
Cl3 -0.367 1.799 -0.427
Cl4 0.367 -1.799 -0.427

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.48471.91122.7857
O21.48472.78571.9112
Cl31.91122.78573.6723
Cl42.78571.91123.6723

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 109.592 O2 O1 Cl3 109.592
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability