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

using model chemistry: CCD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-957.132435
Energy at 298.15K-957.132982
HF Energy-956.499085
Nuclear repulsion energy147.814670
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/cc-pVTZ
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' 834 779 103.66      
2 A' 561 524 43.99      
3 A' 281 263 2.07      

Unscaled Zero Point Vibrational Energy (zpe) 838.2 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 782.6 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/cc-pVTZ
ABC
0.72632 0.15580 0.12828

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.828 0.000
F2 1.558 0.441 0.000
Cl3 -0.825 -1.013 0.000

Atom - Atom Distances (Å)
  S1 F2 Cl3
S11.60542.0174
F21.60542.7917
Cl32.01742.7917

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 100.196
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability