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

using model chemistry: QCISD(T)/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 QCISD(T)/6-311+G(3df,2p)
 hartrees
Energy at 0K-957.150570
Energy at 298.15K-957.151073
HF Energy-956.484871
Nuclear repulsion energy147.567286
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(T)/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' 776 740        
2 A' 547 521        
3 A' 270 258        

Unscaled Zero Point Vibrational Energy (zpe) 796.2 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 759.3 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 QCISD(T)/6-311+G(3df,2p)
ABC
0.71976 0.15569 0.12800

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.825 0.000
F2 1.572 0.431 0.000
Cl3 -0.832 -1.005 0.000

Atom - Atom Distances (Å)
  S1 F2 Cl3
S11.62032.0098
F21.62032.7997
Cl32.00982.7997

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 100.380
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability