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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-994.582710
Energy at 298.15K-994.583614
HF Energy-993.910825
Nuclear repulsion energy226.778520
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 MP2/6-311G*
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 690 656 69.47      
2 A 587 558 3.23      
3 A 281 267 1.40      
4 A 186 176 4.33      
5 B 662 629 175.32      
6 B 317 301 17.88      

Unscaled Zero Point Vibrational Energy (zpe) 1361.0 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 1293.4 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 MP2/6-311G*
ABC
0.35404 0.09125 0.08473

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.406 0.884 -0.403
S2 0.406 -0.884 -0.403
F3 0.406 1.765 0.716
F4 -0.406 -1.765 0.716

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.94621.63942.8758
S21.94622.87581.6394
F31.63942.87583.6225
F42.87581.63943.6225

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 106.335 S2 S1 F3 106.335
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability