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

using model chemistry: B2PLYP=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-1070.323027
Energy at 298.15K-1070.324052
HF Energy-1070.057289
Nuclear repulsion energy204.329059
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/TZVP
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 819 782 25.90      
2 A 532 508 33.53      
3 A 304 290 4.68      
4 A 126 120 0.60      
5 B 618 590 51.67      
6 B 420 401 23.59      

Unscaled Zero Point Vibrational Energy (zpe) 1409.4 cm-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 1344.9 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/TZVP
ABC
0.43298 0.07403 0.06612

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.330 0.594 0.835
O2 -0.330 -0.594 0.835
Cl3 -0.330 1.713 -0.393
Cl4 0.330 -1.713 -0.393

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.35841.78812.6134
O21.35842.61341.7881
Cl31.78812.61343.4899
Cl42.61341.78813.4899

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 111.585 O2 O1 Cl3 111.585
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability