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

using model chemistry: MP2=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-989.168161
Energy at 298.15K-989.168993
HF Energy-988.778591
Nuclear repulsion energy221.891299
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/3-21G
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' 683 653 120.26      
2 A' 514 491 109.51      
3 A' 303 289 18.01      
4 A' 248 237 7.42      
5 A" 696 665 56.63      
6 A" 199 190 1.85      

Unscaled Zero Point Vibrational Energy (zpe) 1321.7 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1262.0 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/3-21G
ABC
0.23605 0.11071 0.08580

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.600 0.147 0.000
S2 -1.275 1.022 0.000
F3 0.600 -1.039 1.234
F4 0.600 -1.039 -1.234

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S12.06931.71151.7115
S22.06933.04773.0477
F31.71153.04772.4670
F41.71153.04772.4670

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 107.050 S2 S1 F4 107.050
F3 S1 F4 92.226
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability