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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: MP2=FULL/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-994.521142
Energy at 298.15K-994.522063
Nuclear repulsion energy224.476166
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-pVDZ
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 730 694 60.19      
2 A 592 562 1.39      
3 A 273 260 1.16      
4 A 179 170 3.18      
5 B 704 669 160.85      
6 B 307 291 13.54      

Unscaled Zero Point Vibrational Energy (zpe) 1392.3 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 1323.3 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-pVDZ
ABC
0.34745 0.08936 0.08296

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.410 0.878 -0.414
S2 0.410 -0.878 -0.414
F3 0.410 1.793 0.736
F4 -0.410 -1.793 0.736

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.93891.68292.9086
S21.93892.90861.6829
F31.68292.90863.6788
F42.90861.68293.6788

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 106.636 S2 S1 F3 106.636
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability