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

using model chemistry: MP2=FULL/6-31G

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/6-31G
 hartrees
Energy at 0K-994.040334
Energy at 298.15K-994.041034
HF Energy-993.623352
Nuclear repulsion energy218.308248
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/6-31G
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' 674 641 117.42      
2 A' 568 539 193.59      
3 A' 282 268 11.82      
4 A' 220 209 5.67      
5 A" 539 512 79.24      
6 A" 196 186 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 1239.2 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1177.4 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 MP2=FULL/6-31G
ABC
0.21734 0.11089 0.08484

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.586 0.204 0.000
S2 -1.245 1.013 0.000
F3 0.586 -1.081 1.279
F4 0.586 -1.081 -1.279

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S12.00101.81311.8131
S22.00103.06113.0611
F31.81313.06112.5573
F41.81313.06112.5573

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 106.650 S2 S1 F4 106.650
F3 S1 F4 89.700
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability