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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-1069.251746
Energy at 298.15K-1069.252611
HF Energy-1068.496133
Nuclear repulsion energy202.680257
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 MP4/6-311G**
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 818 794        
2 A 499 484        
3 A 255 247        
4 A 125 121        
5 B 569 552        
6 B 377 366        

Unscaled Zero Point Vibrational Energy (zpe) 1321.4 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 1281.4 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 MP4/6-311G**
ABC
0.41832 0.07333 0.06529

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.336 0.585 0.850
O2 -0.336 -0.585 0.850
Cl3 -0.336 1.722 -0.400
Cl4 0.336 -1.722 -0.400

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.34971.81822.6245
O21.34972.62451.8182
Cl31.81822.62453.5093
Cl42.62451.81823.5093

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 111.023 O2 O1 Cl3 111.023
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability