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

using model chemistry: wB97X-D/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/cc-pV(T+d)Z
 hartrees
Energy at 0K-597.862292
Energy at 298.15K-597.862993
HF Energy-597.862292
Nuclear repulsion energy113.630699
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 wB97X-D/cc-pV(T+d)Z
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 863 863 80.13      
2 A1 356 356 4.27      
3 B2 836 836 150.35      

Unscaled Zero Point Vibrational Energy (zpe) 1027.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1027.5 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 wB97X-D/cc-pV(T+d)Z
ABC
0.90799 0.30442 0.22799

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.547
F2 0.000 1.207 -0.487
F3 0.000 -1.207 -0.487

Atom - Atom Distances (Å)
  S1 F2 F3
S11.58961.5896
F21.58962.4144
F31.58962.4144

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 98.835
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.448      
2 F -0.224      
3 F -0.224      


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 1.063 1.063
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.990 0.000 0.000
y 0.000 -22.427 0.000
z 0.000 0.000 -20.988
Traceless
 xyz
x -1.283 0.000 0.000
y 0.000 -0.437 0.000
z 0.000 0.000 1.720
Polar
3z2-r23.441
x2-y2-0.564
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.109 0.000 0.000
y 0.000 3.220 0.000
z 0.000 0.000 2.754


<r2> (average value of r2) Å2
<r2> 49.116
(<r2>)1/2 7.008