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

using model chemistry: QCISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-634.057970
Energy at 298.15K-634.058582
HF Energy-633.523493
Nuclear repulsion energy108.336529
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 QCISD/6-31G*
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' 969 922 42.78      
2 A' 654 622 81.06      
3 A' 295 281 12.59      

Unscaled Zero Point Vibrational Energy (zpe) 958.2 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 912.5 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 QCISD/6-31G*
ABC
1.21662 0.26148 0.21523

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.244 -0.721 0.000
Cl2 0.000 0.459 0.000
O3 1.399 -0.164 0.000

Atom - Atom Distances (Å)
  F1 Cl2 O3
F11.71402.7005
Cl21.71401.5315
O32.70051.5315

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 112.504
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability