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

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-994.428003
Energy at 298.15K-994.429356
HF Energy-993.810796
Nuclear repulsion energy238.073100
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 MP3/6-31+G**
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' 801 746 360.06      
2 A' 758 706 29.92      
3 A' 417 388 10.47      
4 A' 339 315 14.32      
5 A" 757 705 136.01      
6 A" 260 242 0.46      

Unscaled Zero Point Vibrational Energy (zpe) 1666.2 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1550.4 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 MP3/6-31+G**
ABC
0.26879 0.12868 0.09915

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.538 0.137 0.000
S2 -1.144 0.975 0.000
F3 0.538 -0.989 1.148
F4 0.538 -0.989 -1.148

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.87991.60811.6081
S21.87992.82972.8297
F31.60812.82972.2968
F41.60812.82972.2968

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 108.190 S2 S1 F4 108.190
F3 S1 F4 91.146
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability