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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-994.487002
Energy at 298.15K-994.488179
HF Energy-993.819213
Nuclear repulsion energy235.306705
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/6-31+G**
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' 811 762 171.83      
2 A' 668 627 270.54      
3 A' 379 356 10.57      
4 A' 312 293 8.71      
5 A" 625 587 183.34      
6 A" 252 237 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 1523.6 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 1431.0 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 MP2=FULL/6-31+G**
ABC
0.25548 0.12790 0.09736

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.534 0.162 0.000
S2 -1.134 0.981 0.000
F3 0.534 -1.016 1.188
F4 0.534 -1.016 -1.188

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.85751.67371.6737
S21.85752.86012.8601
F31.67372.86012.3769
F41.67372.86012.3769

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 108.066 S2 S1 F4 108.066
F3 S1 F4 90.483
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability