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

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-956.841476
Energy at 298.15K-956.841972
HF Energy-956.379268
Nuclear repulsion energy145.867620
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/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 783 740 109.27      
2 A' 542 512 45.08      
3 A' 270 255 3.52      

Unscaled Zero Point Vibrational Energy (zpe) 797.0 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 753.5 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/6-31+G**
ABC
0.68455 0.15395 0.12569

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.839 0.000
F2 1.594 0.407 0.000
Cl3 -0.844 -1.005 0.000

Atom - Atom Distances (Å)
  S1 F2 Cl3
S11.65122.0279
F21.65122.8173
Cl32.02792.8173

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 99.440
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability