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

using model chemistry: MP4/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-1069.273126
Energy at 298.15K-1069.274128
HF Energy-1068.492911
Nuclear repulsion energy204.326707
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 MP4/6-31G*
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 758 741        
2 A 572 559        
3 A 315 308        
4 A 121 118        
5 B 632 618        
6 B 423 413        

Unscaled Zero Point Vibrational Energy (zpe) 1410.8 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 1378.2 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 MP4/aug-cc-pVDZ
ABC
0.41140 0.07597 0.06744

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.345 0.607 0.853
O2 -0.345 -0.607 0.853
Cl3 -0.345 1.683 -0.401
Cl4 0.345 -1.683 -0.401

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.39601.79002.6106
O21.39602.61061.7900
Cl31.79002.61063.4352
Cl42.61061.79003.4352

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 109.427 O2 O1 Cl3 109.427
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability