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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: MP2=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-994.941879
Energy at 298.15K-994.942901
HF Energy-993.992692
Nuclear repulsion energy229.132100
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/cc-pVTZ
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 746 709 85.10      
2 A 629 597 0.85      
3 A 296 281 1.12      
4 A 188 179 1.89      
5 B 712 676 216.58      
6 B 326 310 13.65      

Unscaled Zero Point Vibrational Energy (zpe) 1448.7 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1375.4 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 MP2=FULL/cc-pVTZ
ABC
0.37187 0.09207 0.08526

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.386 0.887 -0.412
S2 0.386 -0.887 -0.412
F3 0.386 1.746 0.732
F4 -0.386 -1.746 0.732

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.93471.62562.8714
S21.93472.87141.6256
F31.62562.87143.5769
F42.87141.62563.5769

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 107.194 S2 S1 F3 107.194
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability