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

using model chemistry: MP3=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 MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-1069.168685
Energy at 298.15K-1069.169896
HF Energy-1068.476083
Nuclear repulsion energy207.378249
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 MP3=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 878 825 13.27      
2 A 639 601 12.15      
3 A 347 326 0.03      
4 A 123 116 0.30      
5 B 668 628 22.38      
6 B 458 430 2.92      

Unscaled Zero Point Vibrational Energy (zpe) 1556.2 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 1463.3 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 MP3=FULL/cc-pVDZ
ABC
0.43403 0.07741 0.06911

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.342 0.594 0.827
O2 -0.342 -0.594 0.827
Cl3 -0.342 1.668 -0.389
Cl4 0.342 -1.668 -0.389

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.37031.76162.5681
O21.37032.56811.7616
Cl31.76162.56813.4053
Cl42.56811.76163.4053

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 109.536 O2 O1 Cl3 109.536
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability