return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-104.312464
Energy at 298.15K-104.312846
HF Energy-104.076430
Nuclear repulsion energy39.809939
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/LANL2DZ
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 503 484 1.13      
2 A1 238 230 0.40      
3 B2 609 587 2.11      

Unscaled Zero Point Vibrational Energy (zpe) 675.1 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 650.2 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/LANL2DZ
ABC
1.06921 0.10219 0.09327

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.700
Cl2 0.000 1.536 -0.400
Cl3 0.000 -1.536 -0.400

Atom - Atom Distances (Å)
  O1 Cl2 Cl3
O11.88941.8894
Cl21.88943.0716
Cl31.88943.0716

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 108.752
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability