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

using model chemistry: MP4/cc-pCVDZ

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-pCVDZ
 hartrees
Energy at 0K-534.578077
Energy at 298.15K 
HF Energy-534.258828
Nuclear repulsion energy44.012803
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-pCVDZ
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 823 823        

Unscaled Zero Point Vibrational Energy (zpe) 411.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 411.3 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-pCVDZ
B
0.57458

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.112
Cl2 0.000 0.000 0.523

Atom - Atom Distances (Å)
  O1 Cl2
O11.6350
Cl21.6350

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