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

using model chemistry: CCSD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/6-31G*
 hartrees
Energy at 0K-994.146072
Energy at 298.15K-994.146687
HF Energy-993.664924
Nuclear repulsion energy136.924372
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 CCSD/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 A1 657 620        
2 A1 302 285        
3 B2 723 683        

Unscaled Zero Point Vibrational Energy (zpe) 840.7 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 793.9 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 CCSD/6-31G*
ABC
1.36072 0.11853 0.10903

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.790
Cl2 0.000 1.426 -0.186
Cl3 0.000 -1.426 -0.186

Atom - Atom Distances (Å)
  O1 Cl2 Cl3
O11.72781.7278
Cl21.72782.8521
Cl31.72782.8521

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 111.248
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability