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

using model chemistry: LSDA/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/3-21G
 hartrees
Energy at 0K-592.795855
Energy at 298.15K-592.796419
HF Energy-592.795855
Nuclear repulsion energy106.331097
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 LSDA/3-21G
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 774 761 12.75      
2 A1 281 276 5.58      
3 B2 785 772 45.55      

Unscaled Zero Point Vibrational Energy (zpe) 919.9 cm-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 904.8 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 LSDA/3-21G
ABC
0.82395 0.26146 0.19848

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.575
F2 0.000 1.303 -0.511
F3 0.000 -1.303 -0.511

Atom - Atom Distances (Å)
  S1 F2 F3
S11.69571.6957
F21.69572.6053
F31.69572.6053

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 100.389
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.552      
2 F -0.276      
3 F -0.276      


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 1.202 1.202
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.590 0.000 0.000
y 0.000 -22.903 0.000
z 0.000 0.000 -20.903
Traceless
 xyz
x -0.687 0.000 0.000
y 0.000 -1.156 0.000
z 0.000 0.000 1.843
Polar
3z2-r23.686
x2-y20.313
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.911 0.000 0.000
y 0.000 3.035 0.000
z 0.000 0.000 2.086


<r2> (average value of r2) Å2
<r2> 54.349
(<r2>)1/2 7.372