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

using model chemistry: PBE1PBE/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBE1PBE/STO-3G
 hartrees
Energy at 0K-590.200790
Energy at 298.15K-590.201403
HF Energy-590.200790
Nuclear repulsion energy107.795242
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 PBE1PBE/STO-3G
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 931 821 2.10 6.64 0.15 0.26
2 A1 331 292 3.89 1.67 0.72 0.84
3 B2 889 784 17.61 3.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1075.7 cm-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 948.8 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 PBE1PBE/STO-3G
ABC
0.74987 0.28815 0.20816

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.602
F2 0.000 1.241 -0.535
F3 0.000 -1.241 -0.535

Atom - Atom Distances (Å)
  S1 F2 F3
S11.68361.6836
F21.68362.4817
F31.68362.4817

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 94.956
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.290      
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 0.573 0.573
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.096 0.000 0.000
y 0.000 -19.301 0.000
z 0.000 0.000 -18.651
Traceless
 xyz
x -0.120 0.000 0.000
y 0.000 -0.427 0.000
z 0.000 0.000 0.547
Polar
3z2-r21.094
x2-y20.205
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.151 0.000 0.000
y 0.000 1.987 0.000
z 0.000 0.000 1.267


<r2> (average value of r2) Å2
<r2> 50.559
(<r2>)1/2 7.110