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All results from a given calculation for ClF (Chlorine monofluoride)

using model chemistry: CCSD(T)/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ+
Energy calculated at CCSD(T)/6-311G*
 hartrees
Energy at 0K-559.238123
Energy at 298.15K-559.238099
HF Energy-558.864049
Nuclear repulsion energy47.942446
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 CCSD(T)/6-311G*
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 687 662        

Unscaled Zero Point Vibrational Energy (zpe) 343.6 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 330.7 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 CCSD(T)/6-311G*
B
0.48024

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 -1.104
Cl2 0.000 0.000 0.585

Atom - Atom Distances (Å)
  F1 Cl2
F11.6886
Cl21.6886

picture of Chlorine monofluoride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability