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

using model chemistry: CCSD(T)/aug-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 CCSD(T)/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-634.437738
Energy at 298.15K-634.438446
HF Energy-633.665661
Nuclear repulsion energy110.414453
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)/aug-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' 1047 1047        
2 A' 605 605        
3 A' 309 309        

Unscaled Zero Point Vibrational Energy (zpe) 980.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 980.2 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)/aug-cc-pV(T+d)Z
ABC
1.19546 0.27673 0.22471

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.205 -0.729 0.000
Cl2 0.000 0.464 0.000
O3 1.355 -0.167 0.000

Atom - Atom Distances (Å)
  F1 Cl2 O3
F11.69592.6210
Cl21.69591.4950
O32.62101.4950

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 110.288
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability