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All results from a given calculation for S2F2 (Thio-thionyl fluoride)

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-994.526315
Energy at 298.15K-994.527554
HF Energy-993.850784
Nuclear repulsion energy234.085691
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/cc-pVDZ
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' 756 726 310.32      
2 A' 711 682 28.94      
3 A' 384 368 9.56      
4 A' 314 301 11.27      
5 A" 714 685 135.32      
6 A" 254 243 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 1566.6 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1503.0 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/cc-pVDZ
ABC
0.25555 0.12572 0.09598

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.545 0.151 0.000
S2 -1.159 0.985 0.000
F3 0.545 -1.009 1.189
F4 0.545 -1.009 -1.189

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.89741.66111.6611
S21.89742.87982.8798
F31.66112.87982.3789
F41.66112.87982.3789

picture of Thio-thionyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 S1 F3 107.867 S2 S1 F4 107.867
F3 S1 F4 91.464
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability