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: mPW1PW91/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-31G(2df,p)
 hartrees
Energy at 0K-597.775743
Energy at 298.15K-597.776432
HF Energy-597.775743
Nuclear repulsion energy113.361044
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 mPW1PW91/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 860 821 59.93      
2 A1 347 332 3.80      
3 B2 846 808 114.39      

Unscaled Zero Point Vibrational Energy (zpe) 1026.9 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 980.4 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 mPW1PW91/6-31G(2df,p)
ABC
0.91093 0.30165 0.22661

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.547
F2 0.000 1.213 -0.486
F3 0.000 -1.213 -0.486

Atom - Atom Distances (Å)
  S1 F2 F3
S11.59271.5927
F21.59272.4255
F31.59272.4255

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 99.186
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.289      
2 F -0.145      
3 F -0.145      


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 0.908 0.908
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.646 0.000 0.000
y 0.000 -21.846 0.000
z 0.000 0.000 -20.618
Traceless
 xyz
x -1.415 0.000 0.000
y 0.000 -0.214 0.000
z 0.000 0.000 1.629
Polar
3z2-r23.258
x2-y2-0.800
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.347 0.000 0.000
y 0.000 3.210 0.000
z 0.000 0.000 2.726


<r2> (average value of r2) Å2
<r2> 49.058
(<r2>)1/2 7.004