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

using model chemistry: MP3=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 MP3=FULL/3-21G*
 hartrees
Energy at 0K-1064.041478
Energy at 298.15K-1064.042532
HF Energy-1063.470260
Nuclear repulsion energy202.759422
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/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 857 857 1.27      
2 A 654 654 9.99      
3 A 305 305 0.06      
4 A 91 91 0.22      
5 B 659 659 25.73      
6 B 414 414 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 1489.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1489.5 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/3-21G*
ABC
0.41474 0.07438 0.06714

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.381 0.653 0.828
O2 -0.381 -0.653 0.828
Cl3 -0.381 1.684 -0.390
Cl4 0.381 -1.684 -0.390

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.51161.76772.6348
O21.51162.63481.7677
Cl31.76772.63483.4522
Cl42.63481.76773.4522

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 106.663 O2 O1 Cl3 106.663
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability