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

using model chemistry: CCSD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/6-311+G(3df,2p)
 hartrees
Energy at 0K-957.122612
Energy at 298.15K-957.123145
HF Energy-956.485505
Nuclear repulsion energy148.288047
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 CCSD/6-311+G(3df,2p)
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' 804 759 107.87      
2 A' 560 528 43.97      
3 A' 280 264 2.00      

Unscaled Zero Point Vibrational Energy (zpe) 822.1 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 775.3 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 CCSD/6-311+G(3df,2p)
ABC
0.72452 0.15743 0.12933

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.824 0.000
F2 1.560 0.428 0.000
Cl3 -0.826 -1.002 0.000

Atom - Atom Distances (Å)
  S1 F2 Cl3
S11.60962.0037
F21.60962.7815
Cl32.00372.7815

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 100.104
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability