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

using model chemistry: MP2=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-957.005123
Energy at 298.15K-957.005664
HF Energy-956.396731
Nuclear repulsion energy148.446782
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 MP2=FULL/6-31G(2df,p)
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' 824 774 83.73      
2 A' 577 542 49.11      
3 A' 275 258 1.65      

Unscaled Zero Point Vibrational Energy (zpe) 837.6 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 787.3 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 MP2=FULL/6-31G(2df,p)
ABC
0.73953 0.15652 0.12918

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.817 0.000
F2 1.561 0.444 0.000
Cl3 -0.826 -1.004 0.000

Atom - Atom Distances (Å)
  S1 F2 Cl3
S11.60472.0003
F21.60472.7916
Cl32.00032.7916

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 100.926
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability