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

using model chemistry: QCISD(T)/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 1Σ+
Energy calculated at QCISD(T)/6-311+G(3df,2p)
 hartrees
Energy at 0K-559.372948
Energy at 298.15K-559.372958
HF Energy-558.891053
Nuclear repulsion energy49.279112
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 QCISD(T)/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 765 729        

Unscaled Zero Point Vibrational Energy (zpe) 382.3 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 364.6 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 QCISD(T)/6-311+G(3df,2p)
B
0.50739

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 -1.074
Cl2 0.000 0.000 0.569

Atom - Atom Distances (Å)
  F1 Cl2
F11.6428
Cl21.6428

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