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All results from a given calculation for SF2 (sulfur difluoride)

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31G**
 hartrees
Energy at 0K-597.499743
Energy at 298.15K 
HF Energy-597.338884
Nuclear repulsion energy111.273721
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 B2PLYP=FULLultrafine/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 843 843 56.70 10.14 0.18 0.30
2 A1 323 323 6.27 1.81 0.70 0.82
3 B2 836 836 113.47 6.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1001.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1001.0 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 B2PLYP=FULLultrafine/6-31G**
ABC
0.88624 0.28910 0.21799

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.554
F2 0.000 1.239 -0.493
F3 0.000 -1.239 -0.493

Atom - Atom Distances (Å)
  S1 F2 F3
S11.62181.6218
F21.62182.4776
F31.62182.4776

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 99.609
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.679      
2 F -0.340      
3 F -0.340      


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 1.335 1.335
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.799 0.000 0.000
y 0.000 -22.552 0.000
z 0.000 0.000 -20.603
Traceless
 xyz
x -1.222 0.000 0.000
y 0.000 -0.850 0.000
z 0.000 0.000 2.072
Polar
3z2-r24.145
x2-y2-0.248
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.793 0.000 0.000
y 0.000 2.999 0.000
z 0.000 0.000 2.356


<r2> (average value of r2) Å2
<r2> 50.635
(<r2>)1/2 7.116