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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G*
 hartrees
Energy at 0K-535.070011
Energy at 298.15K 
HF Energy-534.971348
Nuclear repulsion energy44.614971
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 B2PLYP=FULL/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 843 799 16.40 7.99 0.34 0.51

Unscaled Zero Point Vibrational Energy (zpe) 421.4 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 399.6 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 B2PLYP=FULL/6-31G*
B
0.59030

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.097
Cl2 0.000 0.000 0.516

Atom - Atom Distances (Å)
  O1 Cl2
O11.6131
Cl21.6131

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