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All results from a given calculation for Cl2O (Dichlorine monoxide)

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-994.236019
Energy at 298.15K-994.236602
Nuclear repulsion energy136.469571
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/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 621 593 0.07      
2 A1 296 283 0.19      
3 B2 682 651 4.66      

Unscaled Zero Point Vibrational Energy (zpe) 799.8 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 763.1 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 QCISD/6-311G**
ABC
1.38992 0.11696 0.10788

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.781
Cl2 0.000 1.436 -0.184
Cl3 0.000 -1.436 -0.184

Atom - Atom Distances (Å)
  O1 Cl2 Cl3
O11.72991.7299
Cl21.72992.8712
Cl31.72992.8712

picture of Dichlorine monoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 O1 Cl3 112.169
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability