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

using model chemistry: MP2=FULL/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/cc-pCVTZ
 hartrees
Energy at 0K-634.828580
Energy at 298.15K-634.829228
HF Energy-633.660274
Nuclear repulsion energy110.814124
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/cc-pCVTZ
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' 1229 1169 61.52      
2 A' 590 561 133.21      
3 A' 314 299 10.03      

Unscaled Zero Point Vibrational Energy (zpe) 1066.3 cm-1
Scaled (by 0.9511) Zero Point Vibrational Energy (zpe) 1014.2 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/cc-pCVTZ
ABC
1.26105 0.27321 0.22456

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.205 -0.748 0.000
Cl2 0.000 0.455 0.000
O3 1.356 -0.126 0.000

Atom - Atom Distances (Å)
  F1 Cl2 O3
F11.70262.6350
Cl21.70261.4748
O32.63501.4748

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 111.857
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability