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

using model chemistry: B2PLYP=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-634.894456
Energy at 298.15K-634.894981
HF Energy-634.671916
Nuclear repulsion energy106.105166
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=FULL/TZVP
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' 1021 974 39.15      
2 A' 526 502 102.83      
3 A' 272 260 11.56      

Unscaled Zero Point Vibrational Energy (zpe) 909.4 cm-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 867.7 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 B2PLYP=FULL/TZVP
ABC
1.16385 0.24950 0.20546

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.257 -0.793 0.000
Cl2 0.000 0.475 0.000
O3 1.414 -0.118 0.000

Atom - Atom Distances (Å)
  F1 Cl2 O3
F11.78552.7554
Cl21.78551.5334
O32.75541.5334

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 112.015
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability