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

using model chemistry: MP2=FULL/TZVP

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 MP2=FULL/TZVP
 hartrees
Energy at 0K-559.283419
Energy at 298.15K-559.283431
HF Energy-558.885264
Nuclear repulsion energy48.668246
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 MP2=FULL/TZVP
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 771 734 20.31      

Unscaled Zero Point Vibrational Energy (zpe) 385.4 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 367.2 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 MP2=FULL/TZVP
B
0.49481

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 -1.088
Cl2 0.000 0.000 0.576

Atom - Atom Distances (Å)
  F1 Cl2
F11.6636
Cl21.6636

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