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

using model chemistry: MP4/cc-pCVTZ

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 MP4/cc-pCVTZ
 hartrees
Energy at 0K-534.740070
Energy at 298.15K 
HF Energy-534.306128
Nuclear repulsion energy45.662229
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 MP4/cc-pCVTZ
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 831 831        

Unscaled Zero Point Vibrational Energy (zpe) 415.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 415.4 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 MP4/cc-pCVTZ
B
0.61846

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.072
Cl2 0.000 0.000 0.504

Atom - Atom Distances (Å)
  O1 Cl2
O11.5760
Cl21.5760

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