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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-994.864951
Energy at 298.15K-994.866139
HF Energy-993.894433
Nuclear repulsion energy236.610566
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/6-311G*
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' 801 758 172.36      
2 A' 655 621 250.83      
3 A' 390 369 12.50      
4 A' 318 301 10.74      
5 A" 617 584 152.60      
6 A" 258 244 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 1519.0 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 1438.7 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/6-311G*
ABC
0.25927 0.12903 0.09816

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.531 0.154 0.000
S2 -1.129 0.981 0.000
F3 0.531 -1.009 1.182
F4 0.531 -1.009 -1.182

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.85461.65801.6580
S21.85462.84832.8483
F31.65802.84832.3634
F41.65802.84832.3634

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 108.237 S2 S1 F4 108.237
F3 S1 F4 90.916
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability