return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: BLYP/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 BLYP/cc-pCVTZ
 hartrees
Energy at 0K-597.924693
Energy at 298.15K-597.925287
HF Energy-597.924693
Nuclear repulsion energy110.380177
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 BLYP/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 768 768 58.68      
2 A1 314 314 3.05      
3 B2 744 744 126.58      

Unscaled Zero Point Vibrational Energy (zpe) 912.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 912.7 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 BLYP/cc-pCVTZ
ABC
0.87554 0.28387 0.21437

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.558
F2 0.000 1.250 -0.496
F3 0.000 -1.250 -0.496

Atom - Atom Distances (Å)
  S1 F2 F3
S11.63461.6346
F21.63462.5003
F31.63462.5003

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 99.783
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.446      
2 F -0.223      
3 F -0.223      


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 1.139 1.139
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.262 0.000 0.000
y 0.000 -22.795 0.000
z 0.000 0.000 -21.038
Traceless
 xyz
x -1.346 0.000 0.000
y 0.000 -0.645 0.000
z 0.000 0.000 1.991
Polar
3z2-r23.982
x2-y2-0.467
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.204 0.000 0.000
y 0.000 3.495 0.000
z 0.000 0.000 2.917


<r2> (average value of r2) Å2
<r2> 51.494
(<r2>)1/2 7.176