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

using model chemistry: B2PLYP=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/TZVP
 hartrees
Energy at 0K-957.916002
Energy at 298.15K-957.916473
HF Energy-957.735387
Nuclear repulsion energy145.029706
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 B2PLYP=FULL/TZVP
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' 758 723 107.27      
2 A' 529 505 52.67      
3 A' 261 249 2.61      

Unscaled Zero Point Vibrational Energy (zpe) 773.5 cm-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 738.1 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 B2PLYP=FULL/TZVP
ABC
0.70109 0.14984 0.12346

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.837 0.000
F2 1.599 0.446 0.000
Cl3 -0.847 -1.024 0.000

Atom - Atom Distances (Å)
  S1 F2 Cl3
S11.64632.0452
F21.64632.8541
Cl32.04522.8541

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 100.721
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability