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

using model chemistry: QCISD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-989.593992
Energy at 298.15K-989.595343
HF Energy-989.078048
Nuclear repulsion energy238.252244
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/3-21G*
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' 824 792 248.34      
2 A' 741 712 38.13      
3 A' 407 391 14.17      
4 A' 330 317 12.64      
5 A" 803 772 94.53      
6 A" 263 253 1.74      

Unscaled Zero Point Vibrational Energy (zpe) 1684.1 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 1618.6 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/3-21G*
ABC
0.26679 0.12957 0.09893

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.534 0.136 0.000
S2 -1.135 0.982 0.000
F3 0.534 -0.994 1.167
F4 0.534 -0.994 -1.167

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.87141.62481.6248
S21.87142.83792.8379
F31.62482.83792.3340
F41.62482.83792.3340

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 108.320 S2 S1 F4 108.320
F3 S1 F4 91.815
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability