return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: B3PW91/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 B3PW91/STO-3G
 hartrees
Energy at 0K-984.146962
Energy at 298.15K-984.147653
Nuclear repulsion energy218.631063
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 B3PW91/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 869 769 5.80      
2 A 570 504 0.21      
3 A 246 217 0.58      
4 A 132 117 0.63      
5 B 865 766 30.80      
6 B 291 257 4.18      

Unscaled Zero Point Vibrational Energy (zpe) 1486.3 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 1315.4 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 B3PW91/STO-3G
ABC
0.30573 0.08783 0.08271

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.461 0.935 -0.427
S2 0.461 -0.935 -0.427
F3 0.461 1.735 0.759
F4 -0.461 -1.735 0.759

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S12.08511.70192.9212
S22.08512.92121.7019
F31.70192.92123.5900
F42.92121.70193.5900

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 100.465 S2 S1 F3 100.465
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.141      
2 S 0.141      
3 F -0.141      
4 F -0.141      


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 -0.519 0.519
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.083 -0.596 0.000
y -0.596 -30.969 0.000
z 0.000 0.000 -30.285
Traceless
 xyz
x 0.544 -0.596 0.000
y -0.596 -0.785 0.000
z 0.000 0.000 0.241
Polar
3z2-r20.482
x2-y20.885
xy-0.596
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.431 -0.293 0.000
y -0.293 4.583 0.000
z 0.000 0.000 1.635


<r2> (average value of r2) Å2
<r2> 127.990
(<r2>)1/2 11.313