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 SF4 (Sulfur tetrafluoride)

using model chemistry: HSEh1PBE/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/6-311G**
 hartrees
Energy at 0K-797.122933
Energy at 298.15K 
HF Energy-797.122933
Nuclear repulsion energy293.512116
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 HSEh1PBE/6-311G**
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 854 820 121.87 11.06 0.00 0.00
2 A1 550 528 3.59 10.75 0.49 0.65
3 A1 494 475 26.26 1.99 0.28 0.43
4 A1 205 197 0.95 0.48 0.72 0.84
5 A2 434 417 0.00 1.68 0.75 0.86
6 B1 828 795 174.66 4.91 0.75 0.86
7 B1 330 317 13.70 0.15 0.75 0.86
8 B2 741 712 581.70 1.37 0.75 0.86
9 B2 499 480 1.23 0.91 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2467.3 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 2369.6 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 HSEh1PBE/6-311G**
ABC
0.21368 0.13135 0.10307

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.386
F2 0.000 1.674 0.270
F3 0.000 -1.674 0.270
F4 1.225 0.000 -0.613
F5 -1.225 0.000 -0.613

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.67821.67821.58131.5813
F21.67823.34842.25522.2552
F31.67823.34842.25522.2552
F41.58132.25522.25522.4508
F51.58132.25522.25522.4508

picture of Sulfur tetrafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 172.110 F2 S1 F4 87.508
F2 S1 F5 87.508 F3 S1 F4 87.508
F3 S1 F5 87.508 F4 S1 F5 101.599
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.278      
2 F -0.377      
3 F -0.377      
4 F -0.262      
5 F -0.262      


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 1.086 1.086
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.825 0.000 0.000
y 0.000 -38.388 0.000
z 0.000 0.000 -30.780
Traceless
 xyz
x 2.759 0.000 0.000
y 0.000 -7.086 0.000
z 0.000 0.000 4.326
Polar
3z2-r28.653
x2-y26.563
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.081 0.000 0.000
y 0.000 4.089 0.000
z 0.000 0.000 2.333


<r2> (average value of r2) Å2
<r2> 108.982
(<r2>)1/2 10.439