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

using model chemistry: HF/aug-cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/aug-cc-pCVTZ
 hartrees
Energy at 0K-596.451774
Energy at 298.15K 
HF Energy-596.451774
Nuclear repulsion energy116.149103
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 HF/aug-cc-pCVTZ
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 945 945 115.88 8.61 0.29 0.45
2 A1 408 408 6.04 0.71 0.66 0.79
3 B2 912 912 177.99 6.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1132.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1132.8 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 HF/aug-cc-pCVTZ
ABC
0.91718 0.32423 0.23955

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.545
F2 0.000 1.170 -0.484
F3 0.000 -1.170 -0.484

Atom - Atom Distances (Å)
  S1 F2 F3
S11.55791.5579
F21.55792.3395
F31.55792.3395

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 97.333
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.982      
2 F -0.491      
3 F -0.491      


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 1.114 1.114
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.205 0.000 0.000
y 0.000 -22.792 0.000
z 0.000 0.000 -21.611
Traceless
 xyz
x -1.003 0.000 0.000
y 0.000 -0.384 0.000
z 0.000 0.000 1.387
Polar
3z2-r22.774
x2-y2-0.412
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.985 0.000 0.000
y 0.000 3.408 0.000
z 0.000 0.000 3.137


<r2> (average value of r2) Å2
<r2> 47.673
(<r2>)1/2 6.905