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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CBS-Q
 hartrees
Energy at 0K-994.985593
Energy at 298.15K-994.980000
Nuclear repulsion energy229.932613
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 CBS-Q
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 862 862 87.16      
2 A 611 611 0.19      
3 A 294 294 0.03      
4 A 185 185 5.16      
5 B 837 837 161.99      
6 B 348 348 19.13      

Unscaled Zero Point Vibrational Energy (zpe) 1568.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1568.1 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 CBS-Q
ABC
0.35680 0.09090 0.08450

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.413 0.885 -0.403
S2 0.413 -0.885 -0.403
F3 0.413 1.706 0.716
F4 -0.413 -1.706 0.716

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.95291.61522.8222
S21.95292.82221.6152
F31.61522.82223.5103
F42.82221.61523.5103

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 104.148 S2 S1 F3 104.148
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability