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 SF2 (sulfur difluoride)

using model chemistry: BLYP/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-31G**
 hartrees
Energy at 0K-597.773738
Energy at 298.15K-597.774305
HF Energy-597.773738
Nuclear repulsion energy109.088164
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 BLYP/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 A1 774 768 42.47      
2 A1 291 289 4.37      
3 B2 767 761 99.50      

Unscaled Zero Point Vibrational Energy (zpe) 916.0 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 908.9 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 BLYP/6-31G**
ABC
0.88085 0.27295 0.20838

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.556
F2 0.000 1.275 -0.494
F3 0.000 -1.275 -0.494

Atom - Atom Distances (Å)
  S1 F2 F3
S11.65161.6516
F21.65162.5498
F31.65162.5498

picture of sulfur difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 101.058
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.586      
2 F -0.293      
3 F -0.293      


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 1.158 1.158
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.778 0.000 0.000
y 0.000 -22.345 0.000
z 0.000 0.000 -20.518
Traceless
 xyz
x -1.347 0.000 0.000
y 0.000 -0.697 0.000
z 0.000 0.000 2.044
Polar
3z2-r24.087
x2-y2-0.433
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.813 0.000 0.000
y 0.000 3.205 0.000
z 0.000 0.000 2.460


<r2> (average value of r2) Å2
<r2> 52.260
(<r2>)1/2 7.229