return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-218.863738
Energy at 298.15K-218.864260
HF Energy-218.468216
Nuclear repulsion energy75.002510
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/LANL2DZ
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' 685 659 93.85      
2 A' 492 474 198.96      
3 A' 268 258 13.49      
4 A' 203 195 1.87      
5 A" 439 423 101.69      
6 A" 195 188 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 1140.6 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 1098.5 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/LANL2DZ
ABC
0.20495 0.10972 0.08307

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.590 0.228 0.000
S2 -1.254 1.001 0.000
F3 0.590 -1.092 1.316
F4 0.590 -1.092 -1.316

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.99981.86411.8641
S21.99983.08453.0845
F31.86413.08452.6313
F41.86413.08452.6313

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 105.880 S2 S1 F4 105.880
F3 S1 F4 89.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability