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

using model chemistry: CID/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/cc-pV(T+d)Z
 hartrees
Energy at 0K-634.286933
Energy at 298.15K-634.287710
HF Energy-633.665772
Nuclear repulsion energy114.319216
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 CID/cc-pV(T+d)Z
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' 1173 1173 102.04      
2 A' 744 744 153.20      
3 A' 368 368 11.78      

Unscaled Zero Point Vibrational Energy (zpe) 1142.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1142.7 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 CID/cc-pV(T+d)Z
ABC
1.26050 0.29925 0.24184

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.165 -0.683 0.000
Cl2 0.000 0.450 0.000
O3 1.310 -0.188 0.000

Atom - Atom Distances (Å)
  F1 Cl2 O3
F11.62482.5237
Cl21.62481.4571
O32.52371.4571

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 109.827
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability