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All results from a given calculation for S2F2 (Thio-thionyl 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-994.475164
Energy at 298.15K-994.476382
HF Energy-993.821430
Nuclear repulsion energy235.389251
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
4/u)
Dep P Dep U
1 A' 744 704 308.67      
2 A' 708 669 98.29      
3 A' 388 367 7.75      
4 A' 321 303 12.31      
5 A" 680 643 173.62      
6 A" 252 238 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 1546.2 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 1461.8 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
0.25905 0.12694 0.09726

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 0.541 0.156 0.000
S2 -1.150 0.979 0.000
F3 0.541 -1.009 1.179
F4 0.541 -1.009 -1.179

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.88021.65771.6577
S21.88022.86362.8636
F31.65772.86362.3575
F41.65772.86362.3575

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 107.909 S2 S1 F4 107.909
F3 S1 F4 90.647
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability