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

using model chemistry: CISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-634.103951
Energy at 298.15K-634.104611
HF Energy-633.588071
Nuclear repulsion energy110.147583
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 CISD/6-311G*
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' 1074 994 81.76      
2 A' 638 591 131.14      
3 A' 322 298 17.72      

Unscaled Zero Point Vibrational Energy (zpe) 1017.1 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 941.1 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 CISD/6-311G*
ABC
1.24570 0.27045 0.22220

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.215 -0.737 0.000
Cl2 0.000 0.456 0.000
O3 1.367 -0.140 0.000

Atom - Atom Distances (Å)
  F1 Cl2 O3
F11.70332.6509
Cl21.70331.4919
O32.65091.4919

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 111.963
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability