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

using model chemistry: CID/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 CID/3-21G
 hartrees
Energy at 0K-989.120538
Energy at 298.15K-989.121391
HF Energy-988.784746
Nuclear repulsion energy221.723695
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 CID/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' 789 735 83.29      
2 A' 428 399 38.66      
3 A' 316 294 18.95      
4 A' 244 227 7.70      
5 A" 804 749 45.89      
6 A" 197 183 2.92      

Unscaled Zero Point Vibrational Energy (zpe) 1388.4 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 1293.5 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 CID/3-21G
ABC
0.24032 0.10862 0.08480

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.621 0.130 0.000
S2 -1.319 1.014 0.000
F3 0.621 -1.016 1.223
F4 0.621 -1.016 -1.223

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S12.13201.67641.6764
S22.13203.06303.0630
F31.67643.06302.4469
F41.67643.06302.4469

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 106.467 S2 S1 F4 106.467
F3 S1 F4 93.735
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability