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

using model chemistry: QCISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-1069.100340
Energy at 298.15K-1069.101477
HF Energy-1068.422380
Nuclear repulsion energy206.573036
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 QCISD/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 836 796 12.43      
2 A 632 602 11.80      
3 A 331 316 0.02      
4 A 119 114 0.34      
5 B 666 635 24.00      
6 B 442 421 3.08      

Unscaled Zero Point Vibrational Energy (zpe) 1513.6 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 1441.4 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 QCISD/6-31G*
ABC
0.43862 0.07629 0.06844

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.346 0.608 0.820
O2 -0.346 -0.608 0.820
Cl3 -0.346 1.678 -0.386
Cl4 0.346 -1.678 -0.386

Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O11.40011.75402.5846
O21.40012.58461.7540
Cl31.75402.58463.4265
Cl42.58461.75403.4265

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 109.550 O2 O1 Cl3 109.550
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability