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: B3LYP/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/6-31+G**
 hartrees
Energy at 0K-597.824705
Energy at 298.15K-597.825327
HF Energy-597.824705
Nuclear repulsion energy110.363794
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 B3LYP/6-31+G**
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 809 780 76.26      
2 A1 321 309 5.48      
3 B2 781 753 151.80      

Unscaled Zero Point Vibrational Energy (zpe) 955.1 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 920.9 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 B3LYP/6-31+G**
ABC
0.85635 0.28720 0.21507

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.564
F2 0.000 1.243 -0.501
F3 0.000 -1.243 -0.501

Atom - Atom Distances (Å)
  S1 F2 F3
S11.63661.6366
F21.63662.4858
F31.63662.4858

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 98.826
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.668      
2 F -0.334      
3 F -0.334      


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 1.575 1.575
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.495 0.000 0.000
y 0.000 -23.640 0.000
z 0.000 0.000 -21.398
Traceless
 xyz
x -0.976 0.000 0.000
y 0.000 -1.193 0.000
z 0.000 0.000 2.169
Polar
3z2-r24.339
x2-y20.145
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.570 0.000 0.000
y 0.000 3.532 0.000
z 0.000 0.000 2.935


<r2> (average value of r2) Å2
<r2> 51.678
(<r2>)1/2 7.189