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

using model chemistry: CCSD/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/cc-pV(T+d)Z
 hartrees
Energy at 0K-994.877875
Energy at 298.15K-994.879297
HF Energy-993.999927
Nuclear repulsion energy241.581186
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 CCSD/cc-pV(T+d)Z
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' 803 803 340.93      
2 A' 749 749 47.51      
3 A' 437 437 6.41      
4 A' 352 352 11.52      
5 A" 759 759 153.46      
6 A" 280 280 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 1690.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1690.4 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 CCSD/cc-pV(T+d)Z
ABC
0.27733 0.13221 0.10159

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.535 0.132 0.000
S2 -1.137 0.963 0.000
F3 0.535 -0.973 1.143
F4 0.535 -0.973 -1.143

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.86701.58961.5896
S21.86702.80192.8019
F31.58962.80192.2852
F41.58962.80192.2852

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 108.037 S2 S1 F4 108.037
F3 S1 F4 91.907
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability