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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: B3LYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B3LYP/STO-3G
 hartrees
Energy at 0K-984.258733
Energy at 298.15K-984.259391
Nuclear repulsion energy217.863854
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 B3LYP/STO-3G
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 864 771 5.39      
2 A 557 497 0.17      
3 A 241 215 0.56      
4 A 127 113 0.62      
5 B 860 767 29.24      
6 B 285 255 4.02      

Unscaled Zero Point Vibrational Energy (zpe) 1466.4 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 1308.6 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 B3LYP/STO-3G
ABC
0.30310 0.08728 0.08226

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.464 0.941 -0.428
S2 0.464 -0.941 -0.428
F3 0.464 1.736 0.761
F4 -0.464 -1.736 0.761

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S12.09931.70512.9296
S22.09932.92961.7051
F31.70512.92963.5940
F42.92961.70513.5940

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 100.204 S2 S1 F3 100.204
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.142      
2 S 0.142      
3 F -0.142      
4 F -0.142      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.541 0.541
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.067 -0.641 0.000
y -0.641 -30.939 0.000
z 0.000 0.000 -30.283
Traceless
 xyz
x 0.543 -0.641 0.000
y -0.641 -0.764 0.000
z 0.000 0.000 0.220
Polar
3z2-r20.440
x2-y20.871
xy-0.641
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.453 -0.309 0.000
y -0.309 4.633 0.000
z 0.000 0.000 1.649


<r2> (average value of r2) Å2
<r2> 128.674
(<r2>)1/2 11.343