return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-1069.329957
Energy at 298.15K-1069.331051
HF Energy-1068.503760
Nuclear repulsion energy206.592964
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/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 809 767 15.58      
2 A 574 545 19.78      
3 A 319 303 1.02      
4 A 130 124 0.48      
5 B 630 597 29.89      
6 B 434 412 8.99      

Unscaled Zero Point Vibrational Energy (zpe) 1447.8 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 1373.4 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 MP2=FULL/6-311G**
ABC
0.43324 0.07656 0.06826

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.335 0.598 0.832
O2 -0.335 -0.598 0.832
Cl3 -0.335 1.680 -0.391
Cl4 0.335 -1.680 -0.391

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.37011.76502.5851
O21.37012.58511.7650
Cl31.76502.58513.4256
Cl42.58511.76503.4256

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 110.456 O2 O1 Cl3 110.456
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability