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All results from a given calculation for ClO (Monochlorine monoxide)

using model chemistry: QCISD(T)/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at QCISD(T)/Def2TZVPP
 hartrees
Energy at 0K-534.734203
Energy at 298.15K 
HF Energy-534.301045
Nuclear repulsion energy45.386716
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(T)/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 833 833        

Unscaled Zero Point Vibrational Energy (zpe) 416.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 416.6 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(T)/Def2TZVPP
B
0.61102

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.078
Cl2 0.000 0.000 0.507

Atom - Atom Distances (Å)
  O1 Cl2
O11.5855
Cl21.5855

picture of Monochlorine monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability