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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: MP2/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-994.603277
Energy at 298.15K-994.604180
Nuclear repulsion energy223.849857
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/aug-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 705 676 80.81      
2 A 601 577 7.82      
3 A 276 265 1.78      
4 A 176 169 1.63      
5 B 675 647 216.18      
6 B 304 291 15.22      

Unscaled Zero Point Vibrational Energy (zpe) 1368.3 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1312.2 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/aug-cc-pVDZ
ABC
0.34343 0.08916 0.08230

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.406 0.874 -0.420
S2 0.406 -0.874 -0.420
F3 0.406 1.802 0.746
F4 -0.406 -1.802 0.746

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.92841.69732.9193
S21.92842.91931.6973
F31.69732.91933.6941
F42.91931.69733.6941

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 107.083 S2 S1 F3 107.083
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability