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: B1B95/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-311G**
 hartrees
Energy at 0K-597.871065
Energy at 298.15K-597.871711
HF Energy-597.871065
Nuclear repulsion energy111.826672
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 B1B95/6-311G**
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 817 785 68.30 9.62 0.21 0.35
2 A1 332 319 7.48 2.16 0.69 0.82
3 B2 794 762 129.98 6.86 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 971.5 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 932.8 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 B1B95/6-311G**
ABC
0.88431 0.29392 0.22060

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.555
F2 0.000 1.229 -0.493
F3 0.000 -1.229 -0.493

Atom - Atom Distances (Å)
  S1 F2 F3
S11.61471.6147
F21.61472.4572
F31.61472.4572

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 99.080
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.646      
2 F -0.323      
3 F -0.323      


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 1.605 1.605
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.004 0.000 0.000
y 0.000 -23.333 0.000
z 0.000 0.000 -20.931
Traceless
 xyz
x -0.873 0.000 0.000
y 0.000 -1.366 0.000
z 0.000 0.000 2.238
Polar
3z2-r24.476
x2-y20.329
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.566 0.000 0.000
y 0.000 2.922 0.000
z 0.000 0.000 2.291


<r2> (average value of r2) Å2
<r2> 50.475
(<r2>)1/2 7.105