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All results from a given calculation for SFCl (Sulfur chloride fluoride)

using model chemistry: CCD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/Def2TZVPP
 hartrees
Energy at 0K-957.127985
Energy at 298.15K-957.128535
HF Energy-956.494428
Nuclear repulsion energy148.552070
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 CCD/Def2TZVPP
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' 837 837 113.79      
2 A' 562 562 45.43      
3 A' 286 286 2.06      

Unscaled Zero Point Vibrational Energy (zpe) 841.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 841.9 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 CCD/Def2TZVPP
ABC
0.73488 0.15724 0.12952

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.823 0.000
F2 1.552 0.440 0.000
Cl3 -0.821 -1.007 0.000

Atom - Atom Distances (Å)
  S1 F2 Cl3
S11.59812.0062
F21.59812.7798
Cl32.00622.7798

picture of Sulfur chloride fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 Cl3 100.314
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability