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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULLultrafine/6-31G(2df,p)
 hartrees
Energy at 0K-634.832670
Energy at 298.15K 
HF Energy-634.602463
Nuclear repulsion energy109.778561
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 B2PLYP=FULLultrafine/6-31G(2df,p)
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' 1065 1065 45.26      
2 A' 616 616 89.78      
3 A' 307 307 7.62      

Unscaled Zero Point Vibrational Energy (zpe) 994.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 994.1 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 B2PLYP=FULLultrafine/6-31G(2df,p)
ABC
1.23803 0.26881 0.22086

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.221 -0.732 0.000
Cl2 0.000 0.457 0.000
O3 1.374 -0.147 0.000

Atom - Atom Distances (Å)
  F1 Cl2 O3
F11.70432.6602
Cl21.70431.5009
O32.66021.5009

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 112.036
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability