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

using model chemistry: B1B95/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/daug-cc-pVDZ
 hartrees
Energy at 0K-597.854194
Energy at 298.15K-597.854855
HF Energy-597.854194
Nuclear repulsion energy110.887872
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 B1B95/daug-cc-pVDZ
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 845 845 70.15 10.92 0.19 0.32
2 A1 328 328 4.16 1.32 0.66 0.79
3 B2 817 817 140.51 6.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 995.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 995.4 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 B1B95/daug-cc-pVDZ
ABC
0.84783 0.29313 0.21782

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.567
F2 0.000 1.230 -0.504
F3 0.000 -1.230 -0.504

Atom - Atom Distances (Å)
  S1 F2 F3
S11.63061.6306
F21.63062.4605
F31.63062.4605

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 97.963
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.825      
2 F -0.412      
3 F -0.412      


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 1.303 1.303
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.333 0.000 0.000
y 0.000 -23.052 0.000
z 0.000 0.000 -21.277
Traceless
 xyz
x -1.169 0.000 0.000
y 0.000 -0.747 0.000
z 0.000 0.000 1.916
Polar
3z2-r23.831
x2-y2-0.281
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.202 0.000 0.000
y 0.000 4.000 0.000
z 0.000 0.000 3.546


<r2> (average value of r2) Å2
<r2> 51.031
(<r2>)1/2 7.144