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

using model chemistry: CID/6-311+G(3df,2p)

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 CID/6-311+G(3df,2p)
 hartrees
Energy at 0K-534.668782
Energy at 298.15K 
HF Energy-534.295935
Nuclear repulsion energy45.997874
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 CID/6-311+G(3df,2p)
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 841 777 17.71      

Unscaled Zero Point Vibrational Energy (zpe) 420.4 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 388.5 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 CID/6-311+G(3df,2p)
B
0.62747

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.064
Cl2 0.000 0.000 0.501

Atom - Atom Distances (Å)
  O1 Cl2
O11.5646
Cl21.5646

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