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

using model chemistry: B2PLYP=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 B2PLYP=FULL/3-21G
 hartrees
Energy at 0K-1064.901047
Energy at 298.15K-1064.901980
HF Energy-1064.759110
Nuclear repulsion energy195.109935
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 B2PLYP=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 826 786 14.24      
2 A 571 543 20.74      
3 A 284 270 1.34      
4 A 106 101 0.07      
5 B 595 566 58.72      
6 B 378 360 12.26      

Unscaled Zero Point Vibrational Energy (zpe) 1379.3 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 1313.1 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 B2PLYP=FULL/3-21G
ABC
0.37443 0.06933 0.06164

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.348 0.627 0.796
O2 -0.348 -0.627 0.796
Cl3 -0.348 1.765 -0.375
Cl4 0.348 -1.765 -0.375

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.43451.77452.6629
O21.43452.66291.7745
Cl31.77452.66293.5971
Cl42.66291.77453.5971

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 111.723 O2 O1 Cl3 111.723
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability