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All results from a given calculation for SF4 (Sulfur tetrafluoride)

using model chemistry: M06-2X/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 M06-2X/6-311G*
 hartrees
Energy at 0K-797.430849
Energy at 298.15K 
HF Energy-797.430849
Nuclear repulsion energy295.878376
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 M06-2X/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 898 898 128.61 9.97 0.00 0.00
2 A1 579 579 4.03 10.49 0.48 0.65
3 A1 521 521 33.75 1.61 0.36 0.53
4 A1 217 217 0.92 0.41 0.74 0.85
5 A2 457 457 0.00 1.53 0.75 0.86
6 B1 874 874 178.41 4.85 0.75 0.86
7 B1 352 352 16.62 0.12 0.75 0.86
8 B2 768 768 618.26 1.38 0.75 0.86
9 B2 525 525 4.06 0.85 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2595.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2595.5 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 M06-2X/6-311G*
ABC
0.21760 0.13382 0.10470

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.390
F2 0.000 1.660 0.257
F3 0.000 -1.660 0.257
F4 1.217 0.000 -0.604
F5 -1.217 0.000 -0.604

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.66571.66571.57081.5708
F21.66573.32092.23142.2314
F31.66573.32092.23142.2314
F41.57082.23142.23142.4335
F51.57082.23142.23142.4335

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 170.891 F2 S1 F4 87.122
F2 S1 F5 87.122 F3 S1 F4 87.122
F3 S1 F5 87.122 F4 S1 F5 101.543
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.342      
2 F -0.397      
3 F -0.397      
4 F -0.274      
5 F -0.274      


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 1.214 1.214
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.927 0.000 0.000
y 0.000 -38.757 0.000
z 0.000 0.000 -30.825
Traceless
 xyz
x 2.864 0.000 0.000
y 0.000 -7.381 0.000
z 0.000 0.000 4.516
Polar
3z2-r29.033
x2-y26.830
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.974 0.000 0.000
y 0.000 3.885 0.000
z 0.000 0.000 2.252


<r2> (average value of r2) Å2
<r2> 107.592
(<r2>)1/2 10.373