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

using model chemistry: MP2=FULL/3-21G*

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=FULL/3-21G*
 hartrees
Energy at 0K-1064.031297
Energy at 298.15K-1064.032243
HF Energy-1063.466187
Nuclear repulsion energy201.198589
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=FULL/3-21G*
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 753 714 1.52      
2 A 623 591 11.15      
3 A 287 272 0.00      
4 A 90 86 0.15      
5 B 628 596 31.75      
6 B 396 376 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 1388.5 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 1316.3 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 MP2=FULL/3-21G*
ABC
0.40004 0.07395 0.06658

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.387 0.666 0.842
O2 -0.387 -0.666 0.842
Cl3 -0.387 1.685 -0.396
Cl4 0.387 -1.685 -0.396

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.54161.78082.6574
O21.54162.65741.7808
Cl31.78082.65743.4569
Cl42.65741.78083.4569

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 106.005 O2 O1 Cl3 106.005
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability