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

using model chemistry: B3PW91/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 B3PW91/cc-pCVTZ
 hartrees
Energy at 0K-597.814014
Energy at 298.15K-597.814698
HF Energy-597.814014
Nuclear repulsion energy113.040482
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 B3PW91/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 844 844 73.49      
2 A1 347 347 3.93      
3 B2 819 819 141.52      

Unscaled Zero Point Vibrational Energy (zpe) 1005.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1005.3 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 B3PW91/cc-pCVTZ
ABC
0.90181 0.30067 0.22549

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.549
F2 0.000 1.215 -0.488
F3 0.000 -1.215 -0.488

Atom - Atom Distances (Å)
  S1 F2 F3
S11.59761.5976
F21.59762.4295
F31.59762.4295

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 98.993
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.439      
2 F -0.219      
3 F -0.219      


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 -23.014 0.000 0.000
y 0.000 -22.445 0.000
z 0.000 0.000 -20.964
Traceless
 xyz
x -1.309 0.000 0.000
y 0.000 -0.456 0.000
z 0.000 0.000 1.766
Polar
3z2-r23.531
x2-y2-0.569
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.183 0.000 0.000
y 0.000 3.272 0.000
z 0.000 0.000 2.796


<r2> (average value of r2) Å2
<r2> 49.509
(<r2>)1/2 7.036