return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for ClOOCl (Dichlorine dioxide)

using model chemistry: MP3=FULL/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 MP3=FULL/6-311G*
 hartrees
Energy at 0K-1069.342644
Energy at 298.15K-1069.343873
HF Energy-1068.506752
Nuclear repulsion energy208.709895
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/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 922 922 14.73      
2 A 648 648 10.02      
3 A 349 349 0.00      
4 A 127 127 0.38      
5 B 666 666 21.67      
6 B 461 461 2.62      

Unscaled Zero Point Vibrational Energy (zpe) 1586.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1586.3 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/6-311G*
ABC
0.44875 0.07770 0.06961

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.338 0.591 0.813
O2 -0.338 -0.591 0.813
Cl3 -0.338 1.666 -0.383
Cl4 0.338 -1.666 -0.383

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.36241.74402.5547
O21.36242.55471.7440
Cl31.74402.55473.4000
Cl42.55471.74403.4000

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 110.042 O2 O1 Cl3 110.042
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability