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

using model chemistry: CISD/6-31G

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 CISD/6-31G
 hartrees
Energy at 0K-534.334624
Energy at 298.15K 
HF Energy-534.191892
Nuclear repulsion energy40.670955
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 CISD/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 Σ 690 647 18.25      

Unscaled Zero Point Vibrational Energy (zpe) 345.0 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 323.6 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 CISD/6-31G
B
0.49055

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.203
Cl2 0.000 0.000 0.566

Atom - Atom Distances (Å)
  O1 Cl2
O11.7695
Cl21.7695

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