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

using model chemistry: CCD/3-21G*

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 CCD/3-21G*
 hartrees
Energy at 0K-531.991374
Energy at 298.15K 
HF Energy-531.754912
Nuclear repulsion energy42.979053
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 CCD/3-21G*
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 942 901 9.09      

Unscaled Zero Point Vibrational Energy (zpe) 470.9 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 450.4 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 CCD/3-21G*
B
0.54781

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.139
Cl2 0.000 0.000 0.536

Atom - Atom Distances (Å)
  O1 Cl2
O11.6745
Cl21.6745

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