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All results from a given calculation for FClO (chlorosyl fluoride)

using model chemistry: CCSD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-634.400401
Energy at 298.15K-634.401011
HF Energy-633.649848
Nuclear repulsion energy109.505479
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)/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1037 1011        
2 A' 596 581        
3 A' 300 293        

Unscaled Zero Point Vibrational Energy (zpe) 966.5 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 942.2 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 CCSD(T)/cc-pVTZ
ABC
1.19778 0.27028 0.22052

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.219 -0.735 0.000
Cl2 0.000 0.464 0.000
O3 1.371 -0.160 0.000

Atom - Atom Distances (Å)
  F1 Cl2 O3
F11.70952.6524
Cl21.70951.5062
O32.65241.5062

picture of chlorosyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 Cl2 O3 110.987
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability