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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: CID/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CID/6-31G
 hartrees
Energy at 0K-994.017186
Energy at 298.15K-994.017774
Nuclear repulsion energy211.349255
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 CID/6-31G
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 752 704 20.95      
2 A 443 414 0.23      
3 A 209 196 0.02      
4 A 130 122 5.30      
5 B 743 694 47.23      
6 B 250 234 11.19      

Unscaled Zero Point Vibrational Energy (zpe) 1263.4 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 1181.6 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 CID/6-31G
ABC
0.29036 0.08126 0.07699

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.478 0.974 -0.435
S2 0.478 -0.974 -0.435
F3 0.478 1.802 0.773
F4 -0.478 -1.802 0.773

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S12.17071.74943.0280
S22.17073.02801.7494
F31.74943.02803.7293
F43.02801.74943.7293

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 100.595 S2 S1 F3 100.595
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability