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 S2F2 (Thio-thionyl fluoride)

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 CS 1A'
Energy calculated at B3LYP/STO-3G
 hartrees
Energy at 0K-984.195141
Energy at 298.15K-984.195933
HF Energy-984.195141
Nuclear repulsion energy223.688850
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' 758 677 76.29      
2 A' 689 614 5.26      
3 A' 306 273 8.13      
4 A' 252 225 3.29      
5 A" 680 607 35.79      
6 A" 218 194 1.41      

Unscaled Zero Point Vibrational Energy (zpe) 1451.0 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 1294.9 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
0.23047 0.11569 0.08998

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.590 0.220 0.000
S2 -1.254 0.947 0.000
F3 0.590 -1.037 1.229
F4 0.590 -1.037 -1.229

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.98271.75801.7580
S21.98272.97492.9749
F31.75802.97492.4578
F41.75802.97492.4578

picture of Thio-thionyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 S1 F3 105.206 S2 S1 F4 105.206
F3 S1 F4 88.700
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 0.434      
2 S -0.161      
3 F -0.137      
4 F -0.137      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.421 0.182 0.000 1.432
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.910 1.387 0.000
y 1.387 -31.320 0.000
z 0.000 0.000 -30.466
Traceless
 xyz
x -0.017 1.387 0.000
y 1.387 -0.632 0.000
z 0.000 0.000 0.649
Polar
3z2-r21.298
x2-y20.410
xy1.387
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.471 -2.048 0.000
y -2.048 2.845 0.000
z 0.000 0.000 2.260


<r2> (average value of r2) Å2
<r2> 117.988
(<r2>)1/2 10.862