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

using model chemistry: QCISD(T)/cc-pCVDZ

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)/cc-pCVDZ
 hartrees
Energy at 0K-534.583196
Energy at 298.15K 
HF Energy-534.258700
Nuclear repulsion energy43.662146
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)/cc-pCVDZ
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 746 746        

Unscaled Zero Point Vibrational Energy (zpe) 372.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 372.8 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)/cc-pCVDZ
B
0.56546

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.121
Cl2 0.000 0.000 0.527

Atom - Atom Distances (Å)
  O1 Cl2
O11.6481
Cl21.6481

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