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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-1069.260038
Energy at 298.15K-1069.261195
HF Energy-1068.448088
Nuclear repulsion energy210.177760
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 MP2/6-31G(2df,p)
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 774 731 5.05      
2 A 622 587 10.06      
3 A 338 319 0.00      
4 A 122 115 0.27      
5 B 684 646 17.12      
6 B 456 431 1.29      

Unscaled Zero Point Vibrational Energy (zpe) 1497.2 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 1414.2 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 MP2/6-31G(2df,p)
ABC
0.43287 0.08077 0.07178

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.340 0.612 0.828
O2 -0.340 -0.612 0.828
Cl3 -0.340 1.626 -0.390
Cl4 0.340 -1.626 -0.390

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.40061.72422.5480
O21.40062.54801.7242
Cl31.72422.54803.3226
Cl42.54801.72423.3226

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 108.818 O2 O1 Cl3 108.818
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability